Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_diMethylformamide.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-993.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= 995. 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=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73265 -1.59503 2.61125 F -3.54874 -0.87115 1.76023 F -6.95274 -0.96861 -1.44811 O -0.78743 0.27038 -1.24896 N -2.15631 1.99879 0.76561 N 1.5563 -1.05877 0.24515 N -1.94713 2.72995 -0.34773 N -3.76309 3.484 0.75825 N 8.65368 0.85728 -1.71482 C -1.50151 -0.19876 -0.13466 C -0.87468 -1.56417 0.27178 C -1.35432 0.81948 1.02125 C -2.97805 -0.40366 -0.48704 C -0.77529 -2.50149 -0.9342 C 0.48544 -1.38326 0.8938 C -3.93429 -0.73548 0.46954 C -3.429 -0.27088 -1.80071 C 2.65037 -0.95139 1.07853 C -5.27372 -0.93003 0.18301 C -4.76478 -0.45917 -2.14161 C -3.25034 2.45248 1.40094 C 2.39105 -1.2019 2.39815 C -5.66484 -0.78506 -1.13973 C 3.95146 -0.57597 0.49443 C -2.93388 3.60937 -0.30507 C 5.1388 -0.66511 1.23067 C 4.00037 -0.11834 -0.8277 C 6.34963 -0.29562 0.66721 C 5.20809 0.25199 -1.39991 C 6.38747 0.16649 -0.65308 C 7.64302 0.54928 -1.24225 H -1.53824 -1.99764 1.02869 H -0.30316 1.11236 1.08594 H -1.67622 0.40007 1.97473 H -0.09701 -2.07162 -1.67173 H -1.75765 -2.64537 -1.39012 H -0.3878 -3.47358 -0.62175 H -0.99036 1.21677 -1.35135 H -2.69987 -0.02264 -2.56317 H -5.98309 -1.18223 0.96081 H -5.11455 -0.35718 -3.16164 H -3.62037 2.00421 2.31264 H 3.06778 -1.16843 3.23863 H -3.05162 4.36712 -1.06579 H 5.12232 -1.03994 2.24888 H 3.07669 -0.05853 -1.39201 H 7.26944 -0.36726 1.23683 H 5.24713 0.60909 -2.42303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.748 estimate D2E/DX2 ! ! R2 R(1,22) 1.7176 estimate D2E/DX2 ! ! R3 R(2,16) 1.3539 estimate D2E/DX2 ! ! R4 R(3,23) 1.337 estimate D2E/DX2 ! ! R5 R(4,10) 1.4042 estimate D2E/DX2 ! ! R6 R(4,38) 0.9733 estimate D2E/DX2 ! ! R7 R(5,7) 1.3483 estimate D2E/DX2 ! ! R8 R(5,12) 1.4489 estimate D2E/DX2 ! ! R9 R(5,21) 1.344 estimate D2E/DX2 ! ! R10 R(6,15) 1.2934 estimate D2E/DX2 ! ! R11 R(6,18) 1.3795 estimate D2E/DX2 ! ! R12 R(7,25) 1.3224 estimate D2E/DX2 ! ! R13 R(8,21) 1.3191 estimate D2E/DX2 ! ! R14 R(8,25) 1.3542 estimate D2E/DX2 ! ! R15 R(9,31) 1.1574 estimate D2E/DX2 ! ! R16 R(10,11) 1.5564 estimate D2E/DX2 ! ! R17 R(10,12) 1.5475 estimate D2E/DX2 ! ! R18 R(10,13) 1.5318 estimate D2E/DX2 ! ! R19 R(11,14) 1.5306 estimate D2E/DX2 ! ! R20 R(11,15) 1.5065 estimate D2E/DX2 ! ! R21 R(11,32) 1.096 estimate D2E/DX2 ! ! R22 R(12,33) 1.0931 estimate D2E/DX2 ! ! R23 R(12,34) 1.0902 estimate D2E/DX2 ! ! R24 R(13,16) 1.3927 estimate D2E/DX2 ! ! R25 R(13,17) 1.3952 estimate D2E/DX2 ! ! R26 R(14,35) 1.0903 estimate D2E/DX2 ! ! R27 R(14,36) 1.0925 estimate D2E/DX2 ! ! R28 R(14,37) 1.0921 estimate D2E/DX2 ! ! R29 R(16,19) 1.3835 estimate D2E/DX2 ! ! R30 R(17,20) 1.3914 estimate D2E/DX2 ! ! R31 R(17,39) 1.0838 estimate D2E/DX2 ! ! R32 R(18,22) 1.368 estimate D2E/DX2 ! ! R33 R(18,24) 1.4748 estimate D2E/DX2 ! ! R34 R(19,23) 1.3869 estimate D2E/DX2 ! ! R35 R(19,40) 1.0825 estimate D2E/DX2 ! ! R36 R(20,23) 1.3857 estimate D2E/DX2 ! ! R37 R(20,41) 1.0831 estimate D2E/DX2 ! ! R38 R(21,42) 1.0812 estimate D2E/DX2 ! ! R39 R(22,43) 1.0796 estimate D2E/DX2 ! ! R40 R(24,26) 1.3999 estimate D2E/DX2 ! ! R41 R(24,27) 1.3999 estimate D2E/DX2 ! ! R42 R(25,44) 1.0802 estimate D2E/DX2 ! ! R43 R(26,28) 1.3857 estimate D2E/DX2 ! ! R44 R(26,45) 1.0851 estimate D2E/DX2 ! ! R45 R(27,29) 1.3868 estimate D2E/DX2 ! ! R46 R(27,46) 1.0841 estimate D2E/DX2 ! ! R47 R(28,30) 1.3993 estimate D2E/DX2 ! ! R48 R(28,47) 1.0843 estimate D2E/DX2 ! ! R49 R(29,30) 1.3986 estimate D2E/DX2 ! ! R50 R(29,48) 1.0844 estimate D2E/DX2 ! ! R51 R(30,31) 1.4388 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2505 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.5968 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.08 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4853 estimate D2E/DX2 ! ! A5 A(12,5,21) 129.9346 estimate D2E/DX2 ! ! A6 A(15,6,18) 111.9132 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.6045 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.5293 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.189 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.939 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.6308 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1133 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.326 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.582 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.954 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.4743 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.4688 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.8903 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.9532 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.9973 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.5566 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.9428 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.6976 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.1784 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.8425 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.587 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.3927 estimate D2E/DX2 ! ! A28 A(10,13,17) 121.0258 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.5807 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.3853 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.5521 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.0415 estimate D2E/DX2 ! ! A33 A(35,14,36) 109.2088 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.8881 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.7354 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.9572 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.2515 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.7899 estimate D2E/DX2 ! ! A39 A(2,16,13) 118.8919 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.3269 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.7799 estimate D2E/DX2 ! ! A42 A(13,17,20) 121.877 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.8225 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.298 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.718 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7008 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.5781 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.1189 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.2246 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6564 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5718 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.8707 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.5575 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.4919 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.4941 estimate D2E/DX2 ! ! A56 A(8,21,42) 127.0137 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.1589 estimate D2E/DX2 ! ! A58 A(1,22,43) 121.047 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7913 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5078 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4208 estimate D2E/DX2 ! ! A62 A(19,23,20) 122.0714 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.5847 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.2147 estimate D2E/DX2 ! ! A65 A(26,24,27) 119.2006 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.8752 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.6758 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4482 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.6835 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.1716 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.1388 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.4906 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.6776 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8317 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.692 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.6664 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6402 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.8505 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.5717 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5777 estimate D2E/DX2 ! ! A81 A(28,30,29) 120.0805 estimate D2E/DX2 ! ! A82 A(28,30,31) 119.8557 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.0634 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9276 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9734 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3911 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -179.2105 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.4216 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.0183 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -163.9445 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -44.8204 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 76.937 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 173.5954 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.9264 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.6765 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.0729 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.8601 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 112.2976 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -128.9531 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -10.1659 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.277 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.9177 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -172.9976 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 7.1972 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2407 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 179.3445 estimate D2E/DX2 ! ! D22 D(15,6,18,22) -0.1 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.4973 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.3103 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.3566 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.0022 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.2036 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4225 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9173 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.173 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.6563 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -170.7939 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.5378 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -46.7086 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.8413 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 68.7827 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -168.3881 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.8382 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 73.9786 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -45.2341 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -166.0152 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -168.738 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 72.0492 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -48.7319 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -47.8084 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -167.0212 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 72.1977 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -173.4594 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 6.882 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 68.7223 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -110.9362 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -52.674 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 127.6675 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 63.6739 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.6186 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.745 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.0662 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 179.6413 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 59.5148 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.811 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.8965 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.2299 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 106.7959 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -72.7608 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -129.7681 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 50.6753 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -9.8269 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 170.6164 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.5766 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.8497 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.7506 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.1769 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.6934 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2692 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.0158 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.4084 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7645 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.1024 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1846 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.6823 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.125 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9282 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.5352 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.518 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.3907 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -178.9937 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7324 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.348 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -169.165 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 10.8906 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 11.5168 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -168.4276 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9126 estimate D2E/DX2 ! ! D94 D(16,19,23,20) -0.0306 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.2211 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.8357 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9395 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1178 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0085 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.9341 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.3972 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.5051 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.5473 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -178.5505 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.4774 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.4308 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.4684 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.6234 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.2546 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8373 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 178.8523 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.7303 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0994 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8389 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.9943 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0674 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.1215 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9122 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.4655 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.3253 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.1987 estimate D2E/DX2 ! ! D122 D(27,29,30,31) 179.989 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.8624 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0721 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.732650 -1.595030 2.611248 2 9 0 -3.548735 -0.871154 1.760225 3 9 0 -6.952735 -0.968607 -1.448112 4 8 0 -0.787426 0.270378 -1.248961 5 7 0 -2.156310 1.998789 0.765610 6 7 0 1.556297 -1.058772 0.245148 7 7 0 -1.947132 2.729954 -0.347727 8 7 0 -3.763091 3.483995 0.758254 9 7 0 8.653678 0.857281 -1.714823 10 6 0 -1.501512 -0.198763 -0.134663 11 6 0 -0.874683 -1.564166 0.271783 12 6 0 -1.354322 0.819475 1.021252 13 6 0 -2.978047 -0.403661 -0.487044 14 6 0 -0.775294 -2.501490 -0.934199 15 6 0 0.485442 -1.383264 0.893798 16 6 0 -3.934287 -0.735483 0.469542 17 6 0 -3.429003 -0.270882 -1.800705 18 6 0 2.650373 -0.951388 1.078530 19 6 0 -5.273725 -0.930031 0.183009 20 6 0 -4.764783 -0.459168 -2.141609 21 6 0 -3.250339 2.452483 1.400941 22 6 0 2.391045 -1.201899 2.398147 23 6 0 -5.664837 -0.785055 -1.139725 24 6 0 3.951460 -0.575968 0.494427 25 6 0 -2.933884 3.609367 -0.305066 26 6 0 5.138804 -0.665112 1.230668 27 6 0 4.000367 -0.118342 -0.827703 28 6 0 6.349634 -0.295624 0.667213 29 6 0 5.208086 0.251986 -1.399905 30 6 0 6.387467 0.166487 -0.653081 31 6 0 7.643019 0.549277 -1.242252 32 1 0 -1.538240 -1.997642 1.028685 33 1 0 -0.303164 1.112363 1.085940 34 1 0 -1.676219 0.400066 1.974729 35 1 0 -0.097006 -2.071624 -1.671728 36 1 0 -1.757652 -2.645369 -1.390118 37 1 0 -0.387803 -3.473580 -0.621753 38 1 0 -0.990355 1.216773 -1.351346 39 1 0 -2.699870 -0.022639 -2.563169 40 1 0 -5.983092 -1.182229 0.960810 41 1 0 -5.114552 -0.357183 -3.161643 42 1 0 -3.620370 2.004208 2.312643 43 1 0 3.067780 -1.168425 3.238626 44 1 0 -3.051621 4.367117 -1.065790 45 1 0 5.122319 -1.039936 2.248881 46 1 0 3.076695 -0.058533 -1.392006 47 1 0 7.269439 -0.367257 1.236829 48 1 0 5.247133 0.609093 -2.423032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424759 0.000000 3 F 8.714124 4.678690 0.000000 4 O 4.548801 4.240651 6.291723 0.000000 5 N 4.966689 3.341359 6.059018 2.986594 0.000000 6 N 2.562108 5.328415 8.676341 3.080915 4.837666 7 N 5.885767 4.469516 6.320306 2.864726 1.348287 8 N 7.031484 4.474060 5.904875 4.817762 2.188067 9 N 9.352615 12.804778 15.715124 9.470793 11.149504 10 C 3.805400 2.869465 5.659827 1.404162 2.463430 11 C 2.838586 3.137878 6.344718 2.384497 3.818518 12 C 3.565582 2.867012 6.374733 2.403486 1.448903 13 C 4.978759 2.365259 4.128070 2.415298 2.831282 14 C 3.957999 4.196414 6.385500 2.789709 5.004904 15 C 1.748025 4.157828 7.809159 2.991010 4.293433 16 C 5.206345 1.353854 3.583681 3.723942 3.274920 17 C 6.207902 3.613154 3.609408 2.752329 3.654740 18 C 2.537944 6.236993 9.929950 4.327631 5.648510 19 C 6.512688 2.338091 2.341179 4.859876 4.316907 20 C 7.355379 4.107653 2.351085 4.141066 4.614933 21 C 5.806152 3.356291 5.790397 4.224867 1.344018 22 C 1.717626 5.983086 10.107144 5.056844 5.795517 23 C 7.460141 3.590962 1.336965 4.991494 4.867222 24 C 3.984991 7.611984 11.082829 5.119838 6.633835 25 C 7.002436 4.971774 6.198029 4.080082 2.084450 26 C 4.710089 8.706102 12.388434 6.491834 7.780189 27 C 4.968397 8.015799 11.003559 4.821983 6.702653 28 C 6.084261 9.975150 13.486309 7.411458 8.810511 29 C 6.287316 9.377088 12.222019 5.997440 7.872427 30 C 6.762821 10.277590 13.411991 7.200344 8.852465 31 C 8.197604 11.674239 14.675912 8.435060 10.107395 32 H 2.797060 2.417895 6.042366 3.300804 4.052491 33 H 3.275584 3.862995 7.414085 2.528875 2.079065 34 H 3.191898 2.273396 6.436671 3.346483 2.061158 35 H 4.388548 5.013368 6.947494 2.477980 5.172003 36 H 4.828638 4.034907 5.459284 3.076174 5.135591 37 H 3.903417 4.736869 7.075033 3.817108 5.916013 38 H 5.155301 4.537248 6.351002 0.973307 2.540178 39 H 6.405404 4.486902 4.497229 2.338898 3.932226 40 H 6.927881 2.581071 2.605522 5.829931 4.980084 41 H 8.309531 5.190446 2.586299 4.772442 5.452074 42 H 5.656188 2.928823 5.838284 4.869986 2.129979 43 H 2.455286 6.786185 11.064184 6.088613 6.590764 44 H 7.961690 5.972685 6.620786 4.684378 3.124834 45 H 4.439441 8.686452 12.628530 6.991202 8.025733 46 H 4.886861 7.381953 10.070792 3.880731 6.022642 47 H 6.791617 10.842543 14.485882 8.455697 9.729592 48 H 7.112151 9.851805 12.340032 6.157034 8.179833 6 7 8 9 10 6 N 0.000000 7 N 5.194224 0.000000 8 N 7.013979 2.255987 0.000000 9 N 7.608256 10.851407 12.930270 0.000000 10 C 3.199073 2.970077 4.413020 10.331506 0.000000 11 C 2.483102 4.469162 5.836393 10.029939 1.556418 12 C 3.549909 2.423934 3.601528 10.375336 1.547454 13 C 4.639564 3.301778 4.157034 11.764117 1.531767 14 C 2.984730 5.393066 6.900533 10.039733 2.543463 15 C 1.293357 4.937344 6.462091 8.862563 2.531553 16 C 5.504669 4.077495 4.232807 12.874984 2.563499 17 C 5.446054 3.648576 4.556203 12.135539 2.548748 18 C 1.379514 6.059995 7.804340 6.863948 4.390493 19 C 6.831518 4.974273 4.700696 14.169291 3.855549 20 C 6.783228 4.618189 4.996111 13.489636 3.839867 21 C 6.063705 2.198449 1.319082 12.407992 3.527829 22 C 2.313589 6.466767 7.906974 7.770284 4.751148 23 C 7.357824 5.177246 5.044180 14.423865 4.322865 24 C 2.456022 6.814083 8.721651 5.389419 5.502085 25 C 6.500460 1.322447 1.354235 11.993039 4.072172 26 C 3.736385 8.014256 9.832700 4.831970 6.795249 27 C 2.829999 6.611801 8.704216 4.836541 5.545939 28 C 4.872024 8.889350 10.796343 3.508832 7.892584 29 C 4.214244 7.644903 9.776786 3.512500 6.842713 30 C 5.064413 8.725259 10.771794 2.596190 7.914427 31 C 6.468877 9.875552 11.946294 1.157420 9.241686 32 H 3.327396 4.940837 5.922114 10.934012 2.142590 33 H 2.979657 2.715627 4.207507 9.387990 2.155217 34 H 3.945734 3.300844 3.917329 10.978552 2.199694 35 H 2.726480 5.313294 7.085894 9.227937 2.800502 36 H 4.021647 5.478739 6.797528 10.989531 2.761821 37 H 3.219059 6.402377 7.855243 10.084619 3.493141 38 H 3.769925 2.052411 4.156774 9.657573 1.935288 39 H 5.203381 3.612695 4.945581 11.419151 2.713802 40 H 7.574285 5.771171 5.171371 15.018444 4.717184 41 H 7.523209 5.242241 5.652140 13.897207 4.716117 42 H 6.360367 3.225523 2.150875 12.968738 3.915603 43 H 3.355222 7.294425 8.628908 7.735787 5.761749 44 H 7.238214 2.101384 2.147843 12.237411 4.910916 45 H 4.090454 8.422089 10.081589 5.637453 7.089710 46 H 2.447930 5.839950 7.997237 5.660889 4.749795 47 H 5.839659 9.851331 11.695208 3.482508 8.879131 48 H 4.850075 7.782184 9.978466 3.488224 7.171713 11 12 13 14 15 11 C 0.000000 12 C 2.544308 0.000000 13 C 2.519272 2.531304 0.000000 14 C 1.530636 3.897162 3.074566 0.000000 15 C 1.506509 2.872810 3.855140 2.486254 0.000000 16 C 3.176004 3.062433 1.392680 3.881817 4.487050 17 C 3.534451 3.668327 1.395241 3.573320 4.880637 18 C 3.667746 4.379134 5.867720 4.264867 2.215303 19 C 4.445400 4.373230 2.448709 4.894233 5.820537 20 C 4.709391 4.823885 2.435794 4.641653 6.134534 21 C 4.801272 2.530960 3.434558 6.010040 5.378309 22 C 3.913776 4.473205 6.147248 4.776941 2.434601 23 C 5.054201 5.081818 2.791110 5.186137 6.505306 24 C 4.931304 5.511454 7.000789 5.300076 3.581132 25 C 5.598081 3.469529 4.017395 6.511366 6.168908 26 C 6.155468 6.663973 8.300733 6.560144 4.720487 27 C 5.202441 5.742023 6.992547 5.338321 4.113185 28 C 7.345497 7.792286 9.399448 7.628562 5.968505 29 C 6.564528 7.017781 8.262927 6.602980 5.498953 30 C 7.522590 7.947646 9.384321 7.648678 6.295114 31 C 8.905627 9.281627 10.690438 8.959357 7.715461 32 H 1.095952 2.823124 2.628926 2.165378 2.119185 33 H 2.855397 1.093115 3.453637 4.166990 2.624304 34 H 2.720421 1.090248 2.898458 4.206252 3.003574 35 H 2.153957 4.146256 3.533550 1.090325 2.719377 36 H 2.170380 4.240581 2.707427 1.092516 3.441025 37 H 2.163636 4.697227 4.018944 1.092122 2.725596 38 H 3.222041 2.433010 2.706242 3.747765 3.738829 39 H 3.707366 3.920170 2.129050 3.535850 4.893683 40 H 5.168798 5.043410 3.425309 5.696724 6.472004 41 H 5.587639 5.746344 3.423491 5.328107 6.989948 42 H 4.943400 2.864656 3.748154 6.240012 5.508700 43 H 4.949928 5.331368 7.142654 5.827414 3.494688 44 H 6.458195 4.452228 4.806317 7.237178 7.029771 45 H 6.336227 6.849187 8.573568 6.859299 4.843011 46 H 4.544063 5.121389 6.131718 4.584261 3.700595 47 H 8.287981 8.707701 10.391537 8.601514 6.868228 48 H 7.032902 7.448930 8.510423 6.939883 6.135515 16 17 18 19 20 16 C 0.000000 17 C 2.371748 0.000000 18 C 6.616285 6.761057 0.000000 19 C 1.383490 2.787938 7.974569 0.000000 20 C 2.753940 1.391393 8.099143 2.425816 0.000000 21 C 3.390931 4.207039 6.819728 4.125391 4.829173 22 C 6.629245 7.236720 1.367990 7.983073 8.506874 23 C 2.363684 2.387514 8.607615 1.386943 1.385666 24 C 7.887399 7.735111 1.474769 9.237228 9.106878 25 C 4.525323 4.187889 7.341577 5.130225 4.824734 26 C 9.105232 9.096810 2.509460 10.468454 10.464019 27 C 8.063649 7.494367 2.479954 9.364249 8.869632 28 C 10.295221 10.085285 3.779384 11.650725 11.465012 29 C 9.383651 8.662179 3.759341 10.666356 10.025666 30 C 10.421729 9.892998 4.267785 11.742436 11.268533 31 C 11.773481 11.116393 5.706535 13.079067 12.481160 32 H 2.765272 3.816036 4.317593 3.976029 4.777891 33 H 4.120623 4.474031 3.603124 5.449141 5.726502 34 H 2.941756 4.216198 4.620498 4.233375 5.217447 35 H 4.592933 3.789658 4.045607 5.616200 4.960740 36 H 3.441473 2.932607 5.328647 4.216620 3.793027 37 H 4.611469 4.571225 4.299178 5.566823 5.527621 38 H 3.974125 2.891720 4.884682 5.030931 4.204712 39 H 3.351010 1.083795 6.538321 3.871638 2.152240 40 H 2.153724 3.870386 8.637353 1.082488 3.410586 41 H 3.836879 2.168104 8.867142 3.397085 1.083148 42 H 3.316847 4.704497 7.041364 3.984806 5.217113 43 H 7.542162 8.270951 2.210735 8.886750 9.528852 44 H 5.401192 4.711003 8.086862 5.878522 5.233100 45 H 9.234763 9.492929 2.736435 10.599889 10.833673 46 H 7.285430 6.521981 2.661295 8.542230 7.887407 47 H 11.236004 11.121716 4.658545 12.599929 12.499792 48 H 9.719740 8.742825 4.630248 10.947548 10.072678 21 22 23 24 25 21 C 0.000000 22 C 6.795156 0.000000 23 C 4.771419 8.808379 0.000000 24 C 7.865061 2.539849 9.756400 0.000000 25 C 2.085422 7.668801 5.240773 8.097171 0.000000 26 C 8.951319 3.033369 11.061275 1.399923 9.262718 27 C 8.009290 3.764322 9.693195 1.399943 7.890044 28 C 10.012489 4.414509 12.159444 2.420679 10.118201 29 C 9.177793 4.947191 10.925365 2.419320 8.874816 30 C 10.115932 5.210937 12.099599 2.793232 9.942943 31 C 11.369869 6.625885 13.374976 4.232002 11.050491 32 H 4.782622 4.236498 4.816759 5.695910 5.930031 33 H 3.252843 3.786352 6.107480 4.615428 3.884664 34 H 2.649434 4.391835 5.197443 5.900399 4.132650 35 H 6.312872 4.848784 5.739253 4.829005 6.495329 36 H 6.000518 5.800538 4.334693 6.358293 6.456205 37 H 6.885029 4.690664 5.945044 5.335843 7.533323 38 H 3.769561 5.598441 5.089487 5.571565 3.255229 39 H 4.705679 7.205743 3.376167 7.341339 4.283137 40 H 4.568674 8.496617 2.161315 9.963954 5.818892 41 H 5.673331 9.378635 2.138701 9.777898 5.352463 42 H 1.081237 6.813482 4.886581 8.203403 3.146458 43 H 7.510439 1.079581 9.776274 2.943217 8.450149 44 H 3.128909 8.522641 5.777477 8.712721 1.080161 45 H 9.111388 2.740141 11.309746 2.159696 9.645780 46 H 7.357793 4.017793 8.775298 2.142798 7.124745 47 H 10.892364 5.083701 13.157434 3.406421 11.058878 48 H 9.498836 5.889032 11.075270 3.405100 8.967523 26 27 28 29 30 26 C 0.000000 27 C 2.414930 0.000000 28 C 1.385681 2.790208 0.000000 29 C 2.786715 1.386774 2.424043 0.000000 30 C 2.408158 2.410367 1.399341 1.398569 0.000000 31 C 3.723059 3.726457 2.456168 2.458075 1.438771 32 H 6.811707 6.136295 8.077505 7.514771 8.386216 33 H 5.726725 4.867961 6.813038 6.106845 6.977350 34 H 6.937778 6.351850 8.161366 7.668360 8.484278 35 H 6.149462 4.616942 7.084066 5.798021 6.935068 36 H 7.638785 6.313237 8.688038 7.544287 8.648279 37 H 6.470111 5.527755 7.560020 6.767521 7.691252 38 H 6.911937 5.192691 7.761273 6.273264 7.484847 39 H 8.732169 6.922007 9.612669 7.997773 9.287836 40 H 11.137181 10.198043 12.368039 11.527030 12.548084 41 H 11.158787 9.412017 12.086831 10.489598 11.784038 42 H 9.220579 8.511323 10.363284 9.736269 10.598563 43 H 2.928201 4.302026 4.259638 5.302306 5.286558 44 H 9.883325 8.361014 10.636167 9.234105 10.339826 45 H 1.085137 3.401982 2.135878 3.871700 3.387837 46 H 3.390966 1.084059 3.874110 2.153906 3.399685 47 H 2.151363 3.874414 1.084267 3.403675 2.152793 48 H 3.871028 2.151432 3.403474 1.084361 2.151508 31 32 33 34 35 31 C 0.000000 32 H 9.794869 0.000000 33 H 8.299359 3.346763 0.000000 34 H 9.859991 2.581287 1.783982 0.000000 35 H 8.183004 3.061839 4.217227 4.679724 0.000000 36 H 9.929765 2.513623 4.729371 4.539108 1.779391 37 H 9.003472 2.495164 4.894308 4.838064 1.775526 38 H 8.659827 4.036978 2.534462 3.492878 3.422612 39 H 10.442570 4.260450 4.510923 4.671088 3.430438 40 H 13.911236 4.519537 6.127185 4.699026 6.509016 41 H 12.932956 5.748040 6.584146 6.227189 5.507715 42 H 11.900338 4.690268 3.647471 2.543065 6.700874 43 H 6.630353 5.175602 4.604271 5.153943 5.911279 44 H 11.357040 6.869302 4.772566 5.184012 7.110154 45 H 4.589939 6.838796 5.951528 6.954774 6.608851 46 H 4.609032 5.560352 4.351398 5.842552 3.768708 47 H 2.669352 8.959726 7.717277 9.008778 8.101178 48 H 2.671720 8.046782 6.585739 8.204681 6.025821 36 37 38 39 40 36 H 0.000000 37 H 1.775614 0.000000 38 H 3.937815 4.784850 0.000000 39 H 3.023663 4.585166 2.434563 0.000000 40 H 5.051929 6.249964 6.002391 4.954051 0.000000 41 H 4.432028 6.205250 4.771112 2.510135 4.292980 42 H 6.228862 7.004736 4.578411 5.359941 4.190858 43 H 6.847732 5.670742 6.574608 8.260717 9.333109 44 H 7.138242 8.292745 3.775583 4.651433 6.595140 45 H 7.946932 6.672676 7.444404 9.239987 11.180766 46 H 5.482940 4.925300 4.262506 5.894202 9.427522 47 H 9.673625 8.469765 8.799545 10.674543 13.280435 48 H 7.792653 7.187860 6.357990 7.973304 11.864956 41 42 43 44 45 41 H 0.000000 42 H 6.146263 0.000000 43 H 10.419794 7.460187 0.000000 44 H 5.564827 4.161805 9.306841 0.000000 45 H 11.598856 9.257726 2.284127 10.345848 0.000000 46 H 8.385543 7.926538 4.761795 7.566310 4.289964 47 H 13.141914 11.196837 4.722605 11.586226 2.467158 48 H 10.432821 10.149166 6.321671 9.210547 4.955971 46 47 48 46 H 0.000000 47 H 4.958345 0.000000 48 H 2.493901 4.293898 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883680 0.0622828 0.0601676 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0188922506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.01061 SCF Done: E(RM062X) = -1794.88220326 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96720 -25.28509 -25.27464 -19.64748 -14.86402 Alpha occ. eigenvalues -- -14.80411 -14.77410 -14.77242 -14.76447 -10.65405 Alpha occ. eigenvalues -- -10.64995 -10.63663 -10.62756 -10.62713 -10.60799 Alpha occ. eigenvalues -- -10.60663 -10.60149 -10.60001 -10.59950 -10.59090 Alpha occ. eigenvalues -- -10.58456 -10.57934 -10.57849 -10.57765 -10.57343 Alpha occ. eigenvalues -- -10.57153 -10.57050 -10.56959 -10.56637 -10.56374 Alpha occ. eigenvalues -- -10.54042 -8.31335 -6.23304 -6.23082 -6.22900 Alpha occ. eigenvalues -- -1.38096 -1.37617 -1.21525 -1.16413 -1.08918 Alpha occ. eigenvalues -- -1.02591 -1.02535 -0.98724 -0.98539 -0.95983 Alpha occ. eigenvalues -- -0.92906 -0.90429 -0.89855 -0.87114 -0.86458 Alpha occ. eigenvalues -- -0.86362 -0.84252 -0.82213 -0.76512 -0.74366 Alpha occ. eigenvalues -- -0.72954 -0.72617 -0.72396 -0.71336 -0.69216 Alpha occ. eigenvalues -- -0.68544 -0.66948 -0.65428 -0.63869 -0.62913 Alpha occ. eigenvalues -- -0.62301 -0.61632 -0.60570 -0.59510 -0.57976 Alpha occ. eigenvalues -- -0.57536 -0.57163 -0.56655 -0.55540 -0.54635 Alpha occ. eigenvalues -- -0.54007 -0.53665 -0.52748 -0.52223 -0.51271 Alpha occ. eigenvalues -- -0.50984 -0.50707 -0.50331 -0.50086 -0.49292 Alpha occ. eigenvalues -- -0.48374 -0.47547 -0.47152 -0.46810 -0.46021 Alpha occ. eigenvalues -- -0.44865 -0.44842 -0.43886 -0.43380 -0.43090 Alpha occ. eigenvalues -- -0.42896 -0.42747 -0.42183 -0.41992 -0.41222 Alpha occ. eigenvalues -- -0.40234 -0.39673 -0.37334 -0.36607 -0.35766 Alpha occ. eigenvalues -- -0.35364 -0.34189 -0.34069 -0.33231 -0.32565 Alpha occ. eigenvalues -- -0.31856 -0.30423 -0.27910 Alpha virt. eigenvalues -- -0.03313 0.00481 0.01608 0.01946 0.02874 Alpha virt. eigenvalues -- 0.03955 0.04964 0.07780 0.07992 0.08824 Alpha virt. eigenvalues -- 0.12288 0.12796 0.13586 0.14473 0.15084 Alpha virt. eigenvalues -- 0.15901 0.16294 0.17128 0.17753 0.18479 Alpha virt. eigenvalues -- 0.18784 0.19160 0.19282 0.19792 0.20509 Alpha virt. eigenvalues -- 0.21146 0.21218 0.21473 0.22432 0.22929 Alpha virt. eigenvalues -- 0.23044 0.23552 0.24487 0.24704 0.25161 Alpha virt. eigenvalues -- 0.25628 0.26100 0.26421 0.27376 0.28918 Alpha virt. eigenvalues -- 0.29392 0.29557 0.29966 0.31061 0.31477 Alpha virt. eigenvalues -- 0.32896 0.33549 0.33950 0.34606 0.36270 Alpha virt. eigenvalues -- 0.36819 0.37190 0.38401 0.39454 0.40966 Alpha virt. eigenvalues -- 0.41748 0.42102 0.42955 0.44268 0.44704 Alpha virt. eigenvalues -- 0.47681 0.47894 0.48661 0.49745 0.52550 Alpha virt. eigenvalues -- 0.52906 0.54130 0.54174 0.55006 0.55878 Alpha virt. eigenvalues -- 0.56086 0.56306 0.56857 0.57264 0.58006 Alpha virt. eigenvalues -- 0.58393 0.59058 0.59240 0.59417 0.60390 Alpha virt. eigenvalues -- 0.60574 0.61500 0.61970 0.62513 0.62605 Alpha virt. eigenvalues -- 0.62939 0.63194 0.63703 0.63915 0.64455 Alpha virt. eigenvalues -- 0.65553 0.65686 0.66376 0.66587 0.67558 Alpha virt. eigenvalues -- 0.67916 0.69373 0.69800 0.69818 0.70294 Alpha virt. eigenvalues -- 0.70595 0.70933 0.71246 0.71593 0.72570 Alpha virt. eigenvalues -- 0.73249 0.74697 0.75302 0.76319 0.77120 Alpha virt. eigenvalues -- 0.77314 0.78138 0.78933 0.79764 0.80594 Alpha virt. eigenvalues -- 0.81092 0.82008 0.82745 0.83080 0.83374 Alpha virt. eigenvalues -- 0.83564 0.84100 0.84376 0.85126 0.85584 Alpha virt. eigenvalues -- 0.86438 0.87054 0.87537 0.87981 0.88302 Alpha virt. eigenvalues -- 0.88795 0.89089 0.89209 0.90250 0.90820 Alpha virt. eigenvalues -- 0.91355 0.91442 0.92363 0.92601 0.92865 Alpha virt. eigenvalues -- 0.93571 0.93923 0.94978 0.95177 0.95534 Alpha virt. eigenvalues -- 0.96654 0.97886 0.98057 0.99338 0.99896 Alpha virt. eigenvalues -- 1.00120 1.00950 1.02122 1.02702 1.03466 Alpha virt. eigenvalues -- 1.03929 1.04353 1.05041 1.06017 1.06758 Alpha virt. eigenvalues -- 1.08059 1.08701 1.09239 1.11092 1.12740 Alpha virt. eigenvalues -- 1.14304 1.15375 1.16458 1.17282 1.18508 Alpha virt. eigenvalues -- 1.19120 1.19851 1.20798 1.21168 1.21838 Alpha virt. eigenvalues -- 1.23060 1.24124 1.25524 1.27102 1.27378 Alpha virt. eigenvalues -- 1.27945 1.28753 1.29081 1.30104 1.31496 Alpha virt. eigenvalues -- 1.31987 1.32782 1.34422 1.35520 1.36632 Alpha virt. eigenvalues -- 1.36997 1.37838 1.39107 1.39797 1.41156 Alpha virt. eigenvalues -- 1.41695 1.42073 1.42313 1.43102 1.43407 Alpha virt. eigenvalues -- 1.43707 1.43793 1.44357 1.45055 1.45848 Alpha virt. eigenvalues -- 1.47942 1.48325 1.48795 1.49275 1.49391 Alpha virt. eigenvalues -- 1.50277 1.51677 1.52633 1.54068 1.54542 Alpha virt. eigenvalues -- 1.55763 1.56466 1.57247 1.57844 1.58527 Alpha virt. eigenvalues -- 1.60993 1.63436 1.65842 1.65956 1.67197 Alpha virt. eigenvalues -- 1.68224 1.70389 1.71443 1.72375 1.74206 Alpha virt. eigenvalues -- 1.76290 1.77006 1.78785 1.79094 1.79784 Alpha virt. eigenvalues -- 1.80838 1.80924 1.81891 1.82561 1.83833 Alpha virt. eigenvalues -- 1.84401 1.84894 1.85583 1.85914 1.86249 Alpha virt. eigenvalues -- 1.87450 1.87626 1.89114 1.89863 1.90507 Alpha virt. eigenvalues -- 1.91109 1.91619 1.92984 1.94595 1.95950 Alpha virt. eigenvalues -- 1.96188 1.97007 1.97076 1.97460 1.97675 Alpha virt. eigenvalues -- 1.98097 1.98444 1.99936 2.00317 2.00971 Alpha virt. eigenvalues -- 2.01249 2.01455 2.02818 2.03253 2.04256 Alpha virt. eigenvalues -- 2.05054 2.05511 2.05716 2.08002 2.09061 Alpha virt. eigenvalues -- 2.09470 2.09870 2.10445 2.10879 2.11724 Alpha virt. eigenvalues -- 2.13066 2.13639 2.14227 2.14499 2.15715 Alpha virt. eigenvalues -- 2.16498 2.16820 2.18954 2.19618 2.20177 Alpha virt. eigenvalues -- 2.22007 2.22415 2.24721 2.25216 2.26257 Alpha virt. eigenvalues -- 2.27211 2.28073 2.28323 2.29064 2.29592 Alpha virt. eigenvalues -- 2.30565 2.30724 2.31291 2.32203 2.32318 Alpha virt. eigenvalues -- 2.33260 2.34522 2.34628 2.36260 2.36533 Alpha virt. eigenvalues -- 2.38319 2.38677 2.38810 2.40427 2.40936 Alpha virt. eigenvalues -- 2.42031 2.42392 2.42944 2.43774 2.44379 Alpha virt. eigenvalues -- 2.44956 2.46692 2.47613 2.48225 2.49189 Alpha virt. eigenvalues -- 2.50253 2.51137 2.51843 2.52119 2.53308 Alpha virt. eigenvalues -- 2.53723 2.55190 2.55913 2.56011 2.57614 Alpha virt. eigenvalues -- 2.58848 2.59506 2.60051 2.60434 2.60660 Alpha virt. eigenvalues -- 2.61062 2.61513 2.62332 2.63668 2.64378 Alpha virt. eigenvalues -- 2.64853 2.66477 2.66833 2.67707 2.68094 Alpha virt. eigenvalues -- 2.68648 2.70372 2.70962 2.71048 2.71591 Alpha virt. eigenvalues -- 2.73989 2.74846 2.76466 2.77127 2.78240 Alpha virt. eigenvalues -- 2.78490 2.79760 2.81126 2.81840 2.84284 Alpha virt. eigenvalues -- 2.84823 2.85738 2.86032 2.87911 2.89727 Alpha virt. eigenvalues -- 2.90553 2.92281 2.92641 2.94322 2.96418 Alpha virt. eigenvalues -- 2.98535 2.99134 3.02789 3.05682 3.05898 Alpha virt. eigenvalues -- 3.06403 3.08483 3.10845 3.11740 3.13416 Alpha virt. eigenvalues -- 3.16286 3.18215 3.19780 3.20223 3.20305 Alpha virt. eigenvalues -- 3.22391 3.24154 3.26244 3.29672 3.30674 Alpha virt. eigenvalues -- 3.35318 3.35837 3.37530 3.39331 3.45306 Alpha virt. eigenvalues -- 3.45634 3.46385 3.47239 3.49881 3.51130 Alpha virt. eigenvalues -- 3.51835 3.55700 3.57608 3.77676 3.81972 Alpha virt. eigenvalues -- 3.82842 4.01134 4.04249 4.06768 4.09984 Alpha virt. eigenvalues -- 4.10285 4.11798 4.15220 4.16742 4.17206 Alpha virt. eigenvalues -- 4.18706 4.20070 4.25039 4.29547 4.33678 Alpha virt. eigenvalues -- 4.37858 4.38387 4.43147 4.43706 4.45196 Alpha virt. eigenvalues -- 4.45903 4.50293 4.53687 4.61955 4.64877 Alpha virt. eigenvalues -- 4.65433 4.77661 4.87979 4.91635 5.33608 Alpha virt. eigenvalues -- 5.76000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.320619 -0.000084 -0.000000 0.000073 0.000109 -0.089563 2 F -0.000084 9.118194 -0.000001 0.000016 -0.001607 -0.000001 3 F -0.000000 -0.000001 9.094771 0.000000 -0.000000 -0.000000 4 O 0.000073 0.000016 0.000000 8.252564 -0.004319 0.002847 5 N 0.000109 -0.001607 -0.000000 -0.004319 6.797042 0.000012 6 N -0.089563 -0.000001 -0.000000 0.002847 0.000012 6.899542 7 N -0.000002 -0.000007 -0.000000 -0.013021 0.260605 0.000002 8 N 0.000000 0.000027 -0.000000 -0.000009 -0.083965 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003855 0.001168 0.000000 0.226062 -0.044208 -0.003436 11 C -0.061542 -0.005253 -0.000000 -0.066670 0.003846 -0.065428 12 C 0.003609 -0.001110 -0.000000 -0.049192 0.232263 -0.003480 13 C -0.000245 -0.061120 0.000033 -0.061428 -0.015584 0.000019 14 C 0.003371 0.000086 -0.000000 -0.003726 -0.000094 -0.006496 15 C 0.318209 -0.000028 0.000000 -0.002839 0.000467 0.457048 16 C -0.000060 0.269263 0.003203 0.003063 0.000568 -0.000001 17 C 0.000004 0.002865 0.003130 -0.007419 0.000280 0.000003 18 C -0.083366 -0.000000 -0.000000 0.000316 -0.000005 0.437171 19 C -0.000001 -0.039682 -0.039409 -0.000048 0.000039 0.000000 20 C -0.000000 -0.000013 -0.042468 0.000898 0.000017 0.000000 21 C -0.000003 0.000797 0.000000 -0.000177 0.385207 -0.000000 22 C 0.323091 0.000000 0.000000 -0.000013 -0.000001 -0.118265 23 C -0.000000 0.002402 0.286301 -0.000016 0.000019 0.000000 24 C 0.003874 0.000000 -0.000000 0.000022 -0.000000 -0.070882 25 C 0.000000 -0.000002 0.000000 0.000165 -0.119594 -0.000000 26 C 0.000228 0.000000 0.000000 0.000000 0.000000 0.004818 27 C 0.000104 -0.000000 0.000000 -0.000100 0.000000 -0.009141 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000118 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000754 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 -0.001085 0.010217 0.000000 0.003146 0.000009 0.003781 33 H -0.002186 0.000200 0.000000 -0.000479 -0.037149 0.001634 34 H 0.001992 0.008635 0.000000 0.003523 -0.032496 0.000210 35 H 0.000221 -0.000001 -0.000000 0.006814 -0.000002 0.007625 36 H -0.000158 0.000005 0.000000 -0.000443 -0.000001 0.000284 37 H 0.000805 0.000000 0.000000 0.000224 0.000001 -0.000324 38 H 0.000006 0.000002 0.000000 0.293290 -0.006323 -0.000005 39 H -0.000000 -0.000019 -0.000021 0.016739 0.000033 -0.000000 40 H 0.000000 -0.000779 -0.001735 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001115 0.000003 -0.000001 0.000000 42 H -0.000000 0.001742 -0.000000 -0.000000 -0.042303 -0.000000 43 H -0.028662 0.000000 -0.000000 -0.000000 0.000000 0.003873 44 H 0.000000 -0.000000 0.000000 0.000003 0.004933 0.000000 45 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000014 46 H 0.000102 -0.000000 -0.000000 0.000430 -0.000000 0.014700 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 -0.003855 -0.061542 0.003609 2 F -0.000007 0.000027 0.000000 0.001168 -0.005253 -0.001110 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013021 -0.000009 -0.000000 0.226062 -0.066670 -0.049192 5 N 0.260605 -0.083965 0.000000 -0.044208 0.003846 0.232263 6 N 0.000002 0.000000 -0.000000 -0.003436 -0.065428 -0.003480 7 N 6.846140 -0.068712 -0.000000 -0.000376 0.000074 -0.058676 8 N -0.068712 6.766679 0.000000 -0.000120 0.000000 0.005373 9 N -0.000000 0.000000 6.718026 -0.000000 0.000000 0.000000 10 C -0.000376 -0.000120 -0.000000 4.936464 0.355606 0.340867 11 C 0.000074 0.000000 0.000000 0.355606 5.122735 -0.054560 12 C -0.058676 0.005373 0.000000 0.340867 -0.054560 5.028706 13 C -0.000992 -0.000787 -0.000000 0.284971 -0.070755 -0.071494 14 C -0.000001 -0.000000 -0.000000 -0.045682 0.357966 0.005438 15 C -0.000019 0.000000 0.000000 -0.044524 0.319927 -0.008484 16 C 0.000079 -0.000328 0.000000 -0.047803 0.001031 -0.005313 17 C 0.000777 -0.000120 -0.000000 -0.042217 -0.004181 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-0.000000 -0.000000 0.000000 0.000172 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 0.000002 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 -0.000091 -0.000000 -0.000000 0.000000 0.000000 43 H 0.462606 -0.000000 0.001509 -0.000008 -0.000000 0.000000 44 H -0.000000 0.495164 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001509 -0.000000 0.533720 -0.000125 -0.003933 0.000015 46 H -0.000008 -0.000000 -0.000125 0.522351 0.000014 -0.003984 47 H -0.000000 0.000000 -0.003933 0.000014 0.515246 -0.000127 48 H 0.000000 0.000000 0.000015 -0.003984 -0.000127 0.517517 Mulliken charges: 1 1 S 0.294381 2 F -0.305911 3 F -0.302691 4 O -0.600298 5 N -0.297796 6 N -0.467184 7 N -0.328924 8 N -0.519992 9 N -0.519800 10 C 0.233510 11 C -0.126391 12 C -0.089280 13 C 0.001308 14 C -0.347626 15 C 0.039473 16 C 0.315731 17 C -0.149583 18 C 0.237697 19 C -0.222312 20 C -0.179436 21 C 0.272555 22 C -0.380501 23 C 0.349400 24 C 0.062915 25 C 0.212341 26 C -0.154174 27 C -0.146388 28 C -0.113753 29 C -0.108735 30 C 0.040863 31 C 0.260834 32 H 0.147428 33 H 0.185867 34 H 0.174401 35 H 0.151690 36 H 0.132361 37 H 0.137871 38 H 0.360414 39 H 0.162277 40 H 0.179843 41 H 0.165236 42 H 0.200118 43 H 0.202546 44 H 0.174756 45 H 0.157010 46 H 0.164569 47 H 0.172439 48 H 0.170942 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294381 2 F -0.305911 3 F -0.302691 4 O -0.239884 5 N -0.297796 6 N -0.467184 7 N -0.328924 8 N -0.519992 9 N -0.519800 10 C 0.233510 11 C 0.021037 12 C 0.270988 13 C 0.001308 14 C 0.074296 15 C 0.039473 16 C 0.315731 17 C 0.012694 18 C 0.237697 19 C -0.042470 20 C -0.014200 21 C 0.472673 22 C -0.177956 23 C 0.349400 24 C 0.062915 25 C 0.387097 26 C 0.002836 27 C 0.018181 28 C 0.058686 29 C 0.062207 30 C 0.040863 31 C 0.260834 Electronic spatial extent (au): = 17288.8941 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7379 Y= -3.2148 Z= 5.2366 Tot= 7.7591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.7073 YY= -190.6971 ZZ= -166.0647 XY= -2.7265 XZ= 26.9458 YZ= -6.5889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8843 YY= 12.1259 ZZ= 36.7583 XY= -2.7265 XZ= 26.9458 YZ= -6.5889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -579.8710 YYY= 15.7975 ZZZ= -38.0894 XYY= 12.1749 XXY= -137.4592 XXZ= 224.4385 XZZ= -28.9265 YZZ= 12.8616 YYZ= -36.9246 XYZ= 22.6599 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25596.1627 YYYY= -2712.3354 ZZZZ= -1975.3350 XXXY= -438.0579 XXXZ= 1721.5100 YYYX= 450.3550 YYYZ= 31.7691 ZZZX= 87.0408 ZZZY= 121.4635 XXYY= -3843.7722 XXZZ= -3425.7055 YYZZ= -791.2689 XXYZ= 41.2217 YYXZ= 71.0171 ZZXY= 8.2239 N-N= 3.111018892251D+03 E-N=-1.042216184119D+04 KE= 1.782478584946D+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 0.001061013 0.000496713 -0.001406051 2 9 -0.000323100 0.000062614 -0.001667296 3 9 -0.002437372 -0.000260073 -0.000668096 4 8 0.001236007 0.001292732 -0.001595372 5 7 -0.002192855 0.000973697 0.000795027 6 7 0.001099278 0.000405346 -0.001917114 7 7 -0.001048204 0.001261646 0.000448928 8 7 -0.000491199 0.001292846 -0.001210042 9 7 0.001273623 0.000389347 -0.000625858 10 6 -0.001207768 -0.000810255 0.001882970 11 6 -0.000487222 -0.000057046 0.000535523 12 6 0.000469580 -0.001383168 0.000848862 13 6 0.000280864 0.000154864 -0.000501561 14 6 -0.000223337 -0.000012590 0.000433762 15 6 -0.001885657 -0.000718610 0.002586720 16 6 0.000384114 -0.000360852 0.002021106 17 6 0.000638134 0.000026841 0.000189649 18 6 0.000202737 -0.000033463 0.000569485 19 6 -0.000851494 -0.000013135 0.000000372 20 6 -0.001051398 0.000087124 -0.000867490 21 6 0.002198831 -0.004386580 0.002661402 22 6 -0.000121754 -0.000183587 0.000084980 23 6 0.003590060 0.000306038 0.001089339 24 6 -0.000665369 -0.000005230 0.000179126 25 6 0.001084788 0.001555559 -0.002953639 26 6 0.000440454 -0.000527829 0.001280907 27 6 0.000355190 0.000075570 -0.000211054 28 6 0.001365585 -0.000070666 0.000702884 29 6 -0.000125114 0.000676639 -0.002187875 30 6 -0.000538752 -0.000162055 0.000289993 31 6 -0.002047125 -0.000558461 0.000804896 32 1 0.000423318 -0.000036647 -0.000457574 33 1 -0.000334318 0.000345760 0.000403745 34 1 0.000224954 0.000309802 -0.000187215 35 1 -0.000181038 -0.000461758 -0.000395025 36 1 0.000148755 -0.000063336 -0.000082174 37 1 -0.000151670 0.000075380 0.000023127 38 1 -0.000533586 -0.000190161 -0.000546138 39 1 -0.000583235 0.000146087 -0.000384602 40 1 0.000073645 -0.000073239 0.000300781 41 1 0.000327599 0.000051239 -0.000268999 42 1 0.000275261 -0.000049941 0.000159477 43 1 -0.000016471 -0.000168103 0.000434257 44 1 0.000076928 0.000148826 -0.000328575 45 1 0.000266688 0.000285620 -0.000261438 46 1 0.000834132 0.000398170 -0.000446524 47 1 -0.000371882 -0.000204667 0.000496077 48 1 -0.000461619 -0.000027006 -0.000053682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004386580 RMS 0.001004612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003835760 RMS 0.000635981 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=-5.33154730D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06425033 RMS(Int)= 0.00087544 Iteration 2 RMS(Cart)= 0.00170459 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30329 -0.00106 0.00000 -0.00339 -0.00339 3.29990 R2 3.24584 -0.00092 0.00000 -0.00317 -0.00317 3.24267 R3 2.55841 -0.00169 0.00000 -0.00311 -0.00311 2.55530 R4 2.52650 0.00254 0.00000 0.00438 0.00438 2.53088 R5 2.65348 0.00243 0.00000 0.00539 0.00539 2.65887 R6 1.83928 -0.00002 0.00000 -0.00003 -0.00003 1.83925 R7 2.54789 0.00173 0.00000 0.00276 0.00276 2.55066 R8 2.73803 0.00079 0.00000 0.00204 0.00204 2.74007 R9 2.53983 -0.00220 0.00000 -0.00403 -0.00404 2.53579 R10 2.44409 0.00266 0.00000 0.00407 0.00407 2.44816 R11 2.60690 0.00144 0.00000 0.00313 0.00313 2.61003 R12 2.49906 -0.00082 0.00000 -0.00138 -0.00138 2.49768 R13 2.49270 0.00384 0.00000 0.00640 0.00640 2.49910 R14 2.55913 0.00148 0.00000 0.00303 0.00303 2.56217 R15 2.18721 0.00147 0.00000 0.00114 0.00114 2.18834 R16 2.94120 0.00062 0.00000 0.00226 0.00226 2.94347 R17 2.92426 0.00053 0.00000 0.00191 0.00191 2.92617 R18 2.89462 0.00011 0.00000 0.00038 0.00038 2.89500 R19 2.89248 0.00027 0.00000 0.00091 0.00091 2.89339 R20 2.84689 0.00075 0.00000 0.00235 0.00235 2.84924 R21 2.07105 -0.00056 0.00000 -0.00163 -0.00163 2.06942 R22 2.06569 -0.00020 0.00000 -0.00059 -0.00059 2.06510 R23 2.06027 -0.00035 0.00000 -0.00101 -0.00101 2.05926 R24 2.63178 0.00039 0.00000 0.00083 0.00083 2.63261 R25 2.63662 0.00064 0.00000 0.00140 0.00140 2.63802 R26 2.06042 -0.00003 0.00000 -0.00008 -0.00008 2.06033 R27 2.06456 -0.00009 0.00000 -0.00027 -0.00027 2.06429 R28 2.06381 -0.00011 0.00000 -0.00033 -0.00033 2.06349 R29 2.61442 0.00016 0.00000 0.00032 0.00032 2.61473 R30 2.62935 0.00026 0.00000 0.00058 0.00058 2.62993 R31 2.04808 -0.00009 0.00000 -0.00025 -0.00025 2.04783 R32 2.58513 0.00007 0.00000 0.00001 0.00000 2.58513 R33 2.78691 0.00036 0.00000 0.00103 0.00103 2.78794 R34 2.62094 0.00012 0.00000 0.00024 0.00024 2.62118 R35 2.04561 0.00019 0.00000 0.00052 0.00052 2.04612 R36 2.61853 0.00018 0.00000 0.00037 0.00037 2.61890 R37 2.04685 0.00015 0.00000 0.00043 0.00043 2.04728 R38 2.04324 0.00006 0.00000 0.00016 0.00016 2.04340 R39 2.04011 0.00032 0.00000 0.00090 0.00090 2.04101 R40 2.64547 0.00113 0.00000 0.00249 0.00249 2.64796 R41 2.64551 0.00147 0.00000 0.00320 0.00320 2.64871 R42 2.04121 0.00033 0.00000 0.00092 0.00092 2.04213 R43 2.61856 -0.00015 0.00000 -0.00029 -0.00029 2.61827 R44 2.05061 -0.00035 0.00000 -0.00098 -0.00098 2.04963 R45 2.62062 -0.00039 0.00000 -0.00084 -0.00084 2.61978 R46 2.04858 -0.00046 0.00000 -0.00128 -0.00128 2.04729 R47 2.64437 0.00107 0.00000 0.00234 0.00234 2.64671 R48 2.04897 -0.00004 0.00000 -0.00012 -0.00012 2.04885 R49 2.64291 0.00068 0.00000 0.00147 0.00147 2.64438 R50 2.04915 0.00002 0.00000 0.00007 0.00007 2.04921 R51 2.71888 -0.00079 0.00000 -0.00200 -0.00200 2.71689 A1 1.55772 0.00106 0.00000 0.00311 0.00311 1.56083 A2 1.87792 0.00020 0.00000 0.00126 0.00126 1.87918 A3 2.09579 0.00018 0.00000 0.00131 0.00130 2.09710 A4 1.91088 0.00059 0.00000 0.00191 0.00190 1.91278 A5 2.26779 -0.00076 0.00000 -0.00247 -0.00247 2.26531 A6 1.95325 -0.00072 0.00000 -0.00149 -0.00149 1.95177 A7 1.79079 0.00160 0.00000 0.00539 0.00539 1.79618 A8 1.78947 0.00127 0.00000 0.00719 0.00719 1.79666 A9 1.87080 0.00056 0.00000 0.00568 0.00568 1.87648 A10 1.90134 0.00016 0.00000 0.00244 0.00243 1.90378 A11 1.93087 -0.00051 0.00000 -0.00435 -0.00435 1.92652 A12 1.92184 -0.00044 0.00000 -0.00181 -0.00181 1.92003 A13 1.90810 -0.00003 0.00000 -0.00147 -0.00147 1.90663 A14 1.93002 0.00027 0.00000 -0.00032 -0.00033 1.92969 A15 1.93651 0.00025 0.00000 0.00404 0.00400 1.94052 A16 1.94559 0.00015 0.00000 0.00497 0.00493 1.95053 A17 1.85823 -0.00007 0.00000 -0.00250 -0.00249 1.85574 A18 1.91795 0.00012 0.00000 0.00380 0.00377 1.92171 A19 1.91905 -0.00040 0.00000 -0.00797 -0.00796 1.91109 A20 1.88491 -0.00008 0.00000 -0.00299 -0.00298 1.88193 A21 1.92958 -0.00017 0.00000 -0.00056 -0.00056 1.92902 A22 1.90141 -0.00033 0.00000 -0.00339 -0.00339 1.89802 A23 1.87968 0.00005 0.00000 -0.00047 -0.00047 1.87921 A24 1.88807 0.00055 0.00000 0.00493 0.00493 1.89300 A25 1.95202 0.00009 0.00000 0.00119 0.00119 1.95321 A26 1.91265 -0.00021 0.00000 -0.00192 -0.00193 1.91072 A27 2.13616 -0.00055 0.00000 -0.00227 -0.00227 2.13388 A28 2.11230 0.00047 0.00000 0.00182 0.00182 2.11412 A29 2.03472 0.00008 0.00000 0.00045 0.00045 2.03517 A30 1.90913 0.00094 0.00000 0.00663 0.00663 1.91576 A31 1.92950 0.00005 0.00000 -0.00013 -0.00014 1.92936 A32 1.92059 -0.00024 0.00000 -0.00184 -0.00184 1.91875 A33 1.90605 -0.00045 0.00000 -0.00217 -0.00218 1.90387 A34 1.90046 -0.00025 0.00000 -0.00059 -0.00059 1.89987 A35 1.89779 -0.00007 0.00000 -0.00198 -0.00198 1.89581 A36 1.98893 -0.00048 0.00000 -0.00127 -0.00128 1.98765 A37 2.11624 -0.00028 0.00000 -0.00142 -0.00143 2.11480 A38 2.17800 0.00076 0.00000 0.00275 0.00273 2.18073 A39 2.07505 -0.00018 0.00000 -0.00073 -0.00073 2.07432 A40 2.04774 0.00018 0.00000 0.00071 0.00071 2.04845 A41 2.16037 -0.00000 0.00000 0.00004 0.00004 2.16041 A42 2.12715 -0.00000 0.00000 0.00016 0.00016 2.12731 A43 2.05639 0.00070 0.00000 0.00430 0.00430 2.06069 A44 2.09960 -0.00070 0.00000 -0.00442 -0.00443 2.09517 A45 2.00221 0.00013 0.00000 0.00063 0.00062 2.00282 A46 2.07172 0.00127 0.00000 0.00505 0.00505 2.07677 A47 2.20921 -0.00140 0.00000 -0.00562 -0.00562 2.20358 A48 2.04411 -0.00035 0.00000 -0.00160 -0.00160 2.04251 A49 2.11577 -0.00009 0.00000 -0.00083 -0.00084 2.11493 A50 2.12331 0.00044 0.00000 0.00243 0.00243 2.12574 A51 2.06947 -0.00046 0.00000 -0.00199 -0.00199 2.06748 A52 2.12704 -0.00017 0.00000 -0.00152 -0.00153 2.12552 A53 2.08667 0.00064 0.00000 0.00352 0.00352 2.09019 A54 1.92845 -0.00141 0.00000 -0.00581 -0.00582 1.92263 A55 2.13792 0.00047 0.00000 0.00142 0.00143 2.13935 A56 2.21681 0.00094 0.00000 0.00439 0.00439 2.22120 A57 1.92264 0.00001 0.00000 -0.00093 -0.00094 1.92170 A58 2.11267 -0.00034 0.00000 -0.00158 -0.00158 2.11109 A59 2.24783 0.00032 0.00000 0.00251 0.00251 2.25034 A60 2.06835 -0.00024 0.00000 -0.00097 -0.00098 2.06738 A61 2.08429 -0.00049 0.00000 -0.00196 -0.00196 2.08232 A62 2.13055 0.00073 0.00000 0.00294 0.00294 2.13348 A63 2.12205 -0.00126 0.00000 -0.00508 -0.00508 2.11698 A64 2.08069 0.00122 0.00000 0.00483 0.00483 2.08552 A65 2.08044 0.00003 0.00000 0.00024 0.00024 2.08068 A66 2.00495 -0.00204 0.00000 -0.00854 -0.00854 1.99641 A67 2.12364 0.00085 0.00000 0.00320 0.00320 2.12684 A68 2.15458 0.00119 0.00000 0.00534 0.00534 2.15992 A69 2.10633 -0.00015 0.00000 -0.00051 -0.00051 2.10581 A70 2.09739 0.00037 0.00000 0.00208 0.00208 2.09947 A71 2.07937 -0.00021 0.00000 -0.00154 -0.00154 2.07783 A72 2.10296 0.00043 0.00000 0.00201 0.00201 2.10497 A73 2.07132 0.00072 0.00000 0.00481 0.00481 2.07612 A74 2.10891 -0.00115 0.00000 -0.00682 -0.00682 2.10209 A75 2.08902 -0.00052 0.00000 -0.00219 -0.00219 2.08683 A76 2.10603 -0.00041 0.00000 -0.00307 -0.00307 2.10296 A77 2.08812 0.00093 0.00000 0.00526 0.00526 2.09338 A78 2.09179 -0.00099 0.00000 -0.00443 -0.00443 2.08736 A79 2.10437 0.00002 0.00000 -0.00075 -0.00075 2.10362 A80 2.08703 0.00097 0.00000 0.00518 0.00518 2.09220 A81 2.09580 0.00120 0.00000 0.00489 0.00489 2.10069 A82 2.09188 -0.00034 0.00000 -0.00141 -0.00141 2.09047 A83 2.09550 -0.00086 0.00000 -0.00348 -0.00348 2.09202 A84 3.14033 0.00006 0.00000 0.00341 0.00341 3.14374 A85 3.14113 0.00002 0.00000 0.00123 0.00123 3.14236 D1 0.00683 -0.00007 0.00000 -0.00281 -0.00281 0.00402 D2 -3.12781 -0.00019 0.00000 -0.01181 -0.01179 -3.13961 D3 -0.00736 0.00008 0.00000 0.00451 0.00451 -0.00284 D4 3.12446 0.00009 0.00000 0.00418 0.00418 3.12863 D5 -2.86137 -0.00041 0.00000 -0.02804 -0.02805 -2.88942 D6 -0.78226 -0.00053 0.00000 -0.02565 -0.02565 -0.80791 D7 1.34280 -0.00042 0.00000 -0.02723 -0.02723 1.31557 D8 3.02981 -0.00007 0.00000 -0.00050 -0.00052 3.02929 D9 0.01617 -0.00008 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-0.00509 -3.13279 D28 -0.00737 0.00002 0.00000 0.00040 0.00041 -0.00697 D29 3.14015 0.00001 0.00000 0.00078 0.00078 3.14093 D30 -0.89314 -0.00022 0.00000 -0.05306 -0.05307 -0.94621 D31 1.25064 0.00022 0.00000 -0.04176 -0.04175 1.20889 D32 -2.98092 0.00017 0.00000 -0.04417 -0.04417 -3.02509 D33 -2.95899 -0.00050 0.00000 -0.05830 -0.05830 -3.01730 D34 -0.81522 -0.00006 0.00000 -0.04699 -0.04698 -0.86220 D35 1.23641 -0.00011 0.00000 -0.04941 -0.04941 1.18701 D36 1.20048 -0.00052 0.00000 -0.05579 -0.05580 1.14468 D37 -2.93893 -0.00009 0.00000 -0.04448 -0.04448 -2.98341 D38 -0.88729 -0.00014 0.00000 -0.04690 -0.04690 -0.93420 D39 1.29117 -0.00038 0.00000 -0.01545 -0.01545 1.27572 D40 -0.78948 -0.00022 0.00000 -0.01402 -0.01402 -0.80350 D41 -2.89751 -0.00038 0.00000 -0.01563 -0.01563 -2.91315 D42 -2.94503 0.00014 0.00000 -0.00819 -0.00819 -2.95322 D43 1.25750 0.00030 0.00000 -0.00675 -0.00675 1.25074 D44 -0.85053 0.00014 0.00000 -0.00837 -0.00837 -0.85890 D45 -0.83441 -0.00002 0.00000 -0.01142 -0.01142 -0.84584 D46 -2.91507 0.00014 0.00000 -0.00999 -0.00999 -2.92506 D47 1.26009 -0.00002 0.00000 -0.01160 -0.01161 1.24848 D48 -3.02744 -0.00011 0.00000 -0.05476 -0.05476 -3.08219 D49 0.12011 -0.00013 0.00000 -0.05588 -0.05588 0.06424 D50 1.19943 -0.00047 0.00000 -0.05821 -0.05821 1.14122 D51 -1.93620 -0.00049 0.00000 -0.05933 -0.05933 -1.99553 D52 -0.91933 -0.00007 0.00000 -0.05479 -0.05479 -0.97412 D53 2.22822 -0.00008 0.00000 -0.05591 -0.05591 2.17231 D54 1.11132 0.00021 0.00000 0.00833 0.00834 1.11966 D55 -0.98818 0.00012 0.00000 0.00686 0.00687 -0.98131 D56 -3.08478 0.00034 0.00000 0.01059 0.01060 -3.07419 D57 -1.04835 -0.00024 0.00000 -0.00346 -0.00346 -1.05181 D58 3.13533 -0.00033 0.00000 -0.00492 -0.00493 3.13040 D59 1.03873 -0.00011 0.00000 -0.00120 -0.00120 1.03753 D60 -3.12084 0.00003 0.00000 0.00276 0.00276 -3.11808 D61 1.06284 -0.00006 0.00000 0.00129 0.00129 1.06414 D62 -1.03376 0.00016 0.00000 0.00502 0.00502 -1.02874 D63 1.86394 -0.00010 0.00000 0.00281 0.00281 1.86675 D64 -1.26991 -0.00023 0.00000 -0.00719 -0.00720 -1.27711 D65 -2.26488 0.00040 0.00000 0.01412 0.01413 -2.25075 D66 0.88445 0.00028 0.00000 0.00412 0.00412 0.88857 D67 -0.17151 -0.00006 0.00000 0.00486 0.00487 -0.16664 D68 2.97782 -0.00019 0.00000 -0.00514 -0.00514 2.97268 D69 0.01006 -0.00010 0.00000 -0.00468 -0.00468 0.00538 D70 -3.13897 -0.00004 0.00000 -0.00184 -0.00185 -3.14081 D71 -3.13724 -0.00009 0.00000 -0.00360 -0.00360 -3.14084 D72 -0.00309 -0.00002 0.00000 -0.00077 -0.00077 -0.00386 D73 3.13624 0.00004 0.00000 0.00204 0.00204 3.13828 D74 0.00470 -0.00007 0.00000 -0.00274 -0.00275 0.00195 D75 0.00028 0.00002 0.00000 0.00099 0.00099 0.00126 D76 -3.13127 -0.00008 0.00000 -0.00379 -0.00380 -3.13506 D77 3.13748 0.00008 0.00000 0.00343 0.00343 3.14091 D78 -0.00179 0.00004 0.00000 0.00191 0.00191 0.00012 D79 0.00322 0.00002 0.00000 0.00064 0.00064 0.00386 D80 -3.13605 -0.00002 0.00000 -0.00088 -0.00088 -3.13693 D81 0.00218 -0.00003 0.00000 -0.00110 -0.00110 0.00108 D82 -3.14034 -0.00002 0.00000 -0.00080 -0.00079 -3.14113 D83 3.13348 0.00009 0.00000 0.00384 0.00383 3.13731 D84 -0.00904 0.00009 0.00000 0.00414 0.00413 -0.00491 D85 0.00682 -0.00009 0.00000 -0.00549 -0.00549 0.00133 D86 -3.12403 -0.00009 0.00000 -0.00509 -0.00509 -3.12912 D87 3.13692 0.00002 0.00000 0.00098 0.00097 3.13789 D88 0.00607 0.00002 0.00000 0.00138 0.00137 0.00745 D89 -2.95249 0.00005 0.00000 0.00315 0.00316 -2.94933 D90 0.19008 0.00005 0.00000 0.00322 0.00322 0.19330 D91 0.20101 -0.00006 0.00000 -0.00352 -0.00352 0.19748 D92 -2.93962 -0.00005 0.00000 -0.00346 -0.00346 -2.94308 D93 3.14007 0.00003 0.00000 0.00134 0.00134 3.14141 D94 -0.00053 -0.00002 0.00000 -0.00073 -0.00073 -0.00126 D95 -0.00386 0.00007 0.00000 0.00287 0.00287 -0.00099 D96 3.13873 0.00002 0.00000 0.00080 0.00080 3.13952 D97 3.14054 -0.00003 0.00000 -0.00112 -0.00112 3.13941 D98 -0.00206 0.00002 0.00000 0.00096 0.00096 -0.00109 D99 -0.00015 -0.00003 0.00000 -0.00142 -0.00142 -0.00157 D100 3.14044 0.00002 0.00000 0.00067 0.00066 3.14111 D101 -3.13107 -0.00003 0.00000 -0.00130 -0.00130 -3.13237 D102 0.02627 -0.00008 0.00000 -0.00373 -0.00373 0.02254 D103 0.00955 -0.00003 0.00000 -0.00136 -0.00136 0.00819 D104 -3.11629 -0.00008 0.00000 -0.00379 -0.00379 -3.12008 D105 3.13247 0.00004 0.00000 0.00176 0.00175 3.13423 D106 -0.00752 0.00007 0.00000 0.00304 0.00304 -0.00448 D107 -0.00817 0.00004 0.00000 0.00182 0.00182 -0.00635 D108 3.13502 0.00007 0.00000 0.00310 0.00310 3.13812 D109 -0.00444 -0.00000 0.00000 -0.00003 -0.00003 -0.00448 D110 -3.13875 -0.00002 0.00000 -0.00081 -0.00081 -3.13956 D111 3.12156 0.00006 0.00000 0.00240 0.00240 3.12396 D112 -0.01275 0.00004 0.00000 0.00162 0.00162 -0.01112 D113 0.00174 -0.00002 0.00000 -0.00089 -0.00089 0.00085 D114 -3.13878 0.00001 0.00000 0.00023 0.00023 -3.13855 D115 -3.14149 -0.00005 0.00000 -0.00218 -0.00218 3.13951 D116 0.00118 -0.00002 0.00000 -0.00107 -0.00107 0.00011 D117 -0.00212 0.00002 0.00000 0.00098 0.00098 -0.00114 D118 -3.14006 0.00000 0.00000 0.00004 0.00003 -3.14003 D119 3.13226 0.00003 0.00000 0.00171 0.00171 3.13398 D120 -0.00568 0.00002 0.00000 0.00077 0.00077 -0.00490 D121 0.00347 -0.00001 0.00000 -0.00052 -0.00052 0.00295 D122 3.14140 0.00001 0.00000 0.00043 0.00043 -3.14136 D123 -3.13919 -0.00003 0.00000 -0.00163 -0.00163 -3.14082 D124 -0.00126 -0.00001 0.00000 -0.00068 -0.00068 -0.00194 Item Value Threshold Converged? Maximum Force 0.003836 0.000002 NO RMS Force 0.000636 0.000001 NO Maximum Displacement 0.319692 0.000006 NO RMS Displacement 0.064313 0.000004 NO Predicted change in Energy=-2.793071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769199 -1.535268 2.634450 2 9 0 -3.555660 -1.018710 1.718974 3 9 0 -6.917827 -1.021771 -1.535499 4 8 0 -0.780844 0.318010 -1.198728 5 7 0 -2.212067 2.017407 0.791145 6 7 0 1.566274 -1.033657 0.252716 7 7 0 -1.970305 2.762385 -0.308118 8 7 0 -3.828177 3.486344 0.735538 9 7 0 8.684730 0.766459 -1.767595 10 6 0 -1.508862 -0.170916 -0.098440 11 6 0 -0.870853 -1.528966 0.319667 12 6 0 -1.406898 0.843504 1.067020 13 6 0 -2.973168 -0.399257 -0.486506 14 6 0 -0.798079 -2.494511 -0.866395 15 6 0 0.499395 -1.341372 0.920118 16 6 0 -3.930726 -0.815363 0.435837 17 6 0 -3.411505 -0.202701 -1.797228 18 6 0 2.672413 -0.927585 1.072982 19 6 0 -5.260307 -1.031888 0.119867 20 6 0 -4.736948 -0.409182 -2.167891 21 6 0 -3.328166 2.454465 1.394427 22 6 0 2.427993 -1.165309 2.397803 23 6 0 -5.637485 -0.820405 -1.198075 24 6 0 3.974293 -0.574231 0.475651 25 6 0 -2.965300 3.632357 -0.300042 26 6 0 5.163355 -0.674586 1.210183 27 6 0 4.025933 -0.127900 -0.852018 28 6 0 6.377594 -0.328855 0.639410 29 6 0 5.235726 0.218573 -1.433626 30 6 0 6.414981 0.120037 -0.686755 31 6 0 7.672742 0.478132 -1.284109 32 1 0 -1.521416 -1.949341 1.093796 33 1 0 -0.362835 1.149714 1.168914 34 1 0 -1.754210 0.417884 2.008137 35 1 0 -0.132351 -2.091186 -1.629838 36 1 0 -1.789424 -2.644468 -1.300020 37 1 0 -0.411968 -3.461152 -0.536428 38 1 0 -1.017557 1.254649 -1.316906 39 1 0 -2.684836 0.115123 -2.535650 40 1 0 -5.970392 -1.351403 0.872238 41 1 0 -5.075237 -0.256537 -3.185711 42 1 0 -3.721517 1.998076 2.292337 43 1 0 3.114729 -1.134730 3.230857 44 1 0 -3.063451 4.393743 -1.060604 45 1 0 5.146028 -1.036875 2.232359 46 1 0 3.104437 -0.055016 -1.417034 47 1 0 7.296252 -0.409315 1.209583 48 1 0 5.273896 0.566410 -2.460012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450768 0.000000 3 F 8.760281 4.679291 0.000000 4 O 4.531062 4.242571 6.290547 0.000000 5 N 4.990713 3.447334 6.065810 2.982607 0.000000 6 N 2.561171 5.327696 8.670514 3.072891 4.886180 7 N 5.885016 4.573744 6.348565 2.860589 1.349749 8 N 7.068120 4.619191 5.918331 4.802704 2.184647 9 N 9.345137 12.851854 15.706413 9.493251 11.262869 10 C 3.810473 2.865507 5.660918 1.407016 2.464673 11 C 2.836905 3.070278 6.345453 2.392686 3.820721 12 C 3.584800 2.917201 6.373593 2.408672 1.449983 13 C 5.003619 2.363718 4.128952 2.414128 2.837592 14 C 3.953786 4.057879 6.329927 2.832140 5.010410 15 C 1.746232 4.145570 7.819678 2.980280 4.318571 16 C 5.238460 1.352208 3.584905 3.725331 3.332359 17 C 6.236489 3.612524 3.610217 2.747675 3.614859 18 C 2.535682 6.262149 9.939102 4.317078 5.710565 19 C 6.552211 2.337336 2.342586 4.860710 4.363551 20 C 7.392442 4.107881 2.351896 4.137493 4.584676 21 C 5.851840 3.495716 5.792611 4.216366 1.341882 22 C 1.715946 6.023820 10.140799 5.043005 5.851597 23 C 7.499659 3.589219 1.339283 4.988281 4.872747 24 C 3.982039 7.644842 11.085273 5.119665 6.714699 25 C 7.018695 5.104643 6.229746 4.069936 2.089525 26 C 4.698715 8.740625 12.394122 6.490116 7.862523 27 C 4.974180 8.055067 11.001456 4.839851 6.798160 28 C 6.073690 10.015533 13.489944 7.418924 8.905631 29 C 6.290871 9.421158 12.217105 6.021974 7.978410 30 C 6.756130 10.319786 13.408500 7.216732 8.956013 31 C 8.189492 11.719047 14.669614 8.455533 10.216922 32 H 2.791413 2.322729 6.074111 3.308322 4.037782 33 H 3.261660 3.898559 7.416004 2.544050 2.077320 34 H 3.251870 2.322206 6.425955 3.352819 2.061353 35 H 4.393859 4.907525 6.869879 2.531921 5.202587 36 H 4.822544 3.857072 5.384153 3.131097 5.126858 37 H 3.893412 4.575496 7.019609 3.854449 5.917551 38 H 5.156486 4.563628 6.327958 0.973289 2.540184 39 H 6.433046 4.488400 4.495669 2.335318 3.861315 40 H 6.968593 2.580421 2.608350 5.831573 5.047817 41 H 8.346668 5.190950 2.589192 4.766552 5.402217 42 H 5.724342 3.075265 5.829940 4.863920 2.128941 43 H 2.453088 6.840565 11.107793 6.075126 6.653038 44 H 7.968425 6.104341 6.664048 4.673433 3.130624 45 H 4.423427 8.716839 12.638575 6.981109 8.096129 46 H 4.904998 7.424294 10.069479 3.909247 6.118513 47 H 6.774986 10.880939 14.489672 8.459813 9.822026 48 H 7.117787 9.896342 12.329442 6.189702 8.289455 6 7 8 9 10 6 N 0.000000 7 N 5.218416 0.000000 8 N 7.054335 2.250561 0.000000 9 N 7.615412 10.938170 13.047464 0.000000 10 C 3.213113 2.976768 4.410248 10.371793 0.000000 11 C 2.487851 4.474216 5.837127 10.046632 1.557617 12 C 3.609235 2.427043 3.599594 10.482459 1.548464 13 C 4.642784 3.321677 4.162010 11.785867 1.531968 14 C 2.996109 5.414864 6.893353 10.068255 2.548346 15 C 1.295509 4.944573 6.486046 8.869412 2.537819 16 C 5.504379 4.146926 4.313354 12.903759 2.562457 17 C 5.447113 3.617491 4.494171 12.135034 2.550871 18 C 1.381171 6.089183 7.864752 6.861969 4.407703 19 C 6.827874 5.040217 4.779588 14.186635 3.855161 20 C 6.780849 4.601294 4.942761 13.479014 3.841866 21 C 6.117683 2.199378 1.322468 12.536245 3.525783 22 C 2.315445 6.487974 7.971240 7.760736 4.766432 23 C 7.351491 5.203520 5.055744 14.421108 4.321638 24 C 2.461570 6.861891 8.799679 5.386819 5.527860 25 C 6.527817 1.321716 1.355840 12.086782 4.077590 26 C 3.739608 8.062699 9.918986 4.831548 6.817966 27 C 2.844426 6.678656 8.790344 4.831413 5.586027 28 C 4.878020 8.952150 10.895998 3.509454 7.922472 29 C 4.228085 7.724288 9.876130 3.508183 6.886501 30 C 5.071842 8.799909 10.875534 2.595734 7.950979 31 C 6.475823 9.957847 12.058169 1.158021 9.280567 32 H 3.328621 4.936317 5.915756 10.942054 2.141116 33 H 3.054176 2.714091 4.201935 9.519895 2.159543 34 H 4.026671 3.302790 3.916159 11.106265 2.201033 35 H 2.747309 5.355574 7.096688 9.269629 2.815565 36 H 4.033164 5.500058 6.773984 11.025469 2.764230 37 H 3.229384 6.419732 7.845769 10.106354 3.495807 38 H 3.791602 2.049060 4.134317 9.725011 1.938628 39 H 5.212161 3.532768 4.834566 11.414079 2.721162 40 H 7.568758 5.858087 5.292595 15.040833 4.716037 41 H 7.519067 5.199523 5.562419 13.870627 4.717797 42 H 6.427456 3.226961 2.156372 13.111632 3.913589 43 H 3.358161 7.319113 8.705451 7.721655 5.778473 44 H 7.253678 2.102982 2.152744 12.315713 4.917176 45 H 4.090677 8.457576 10.160529 5.636848 7.104230 46 H 2.472195 5.909352 8.076877 5.651318 4.799443 47 H 5.842777 9.911214 11.796347 3.489113 8.904931 48 H 4.864727 7.869650 10.078953 3.486152 7.219867 11 12 13 14 15 11 C 0.000000 12 C 2.544503 0.000000 13 C 2.519104 2.532015 0.000000 14 C 1.531116 3.905266 3.043915 0.000000 15 C 1.507751 2.903311 3.863271 2.490943 0.000000 16 C 3.144129 3.085439 1.393118 3.785344 4.487447 17 C 3.563023 3.649234 1.395982 3.598450 4.896496 18 C 3.672041 4.447198 5.880792 4.273261 2.217340 19 C 4.422025 4.388958 2.449268 4.798277 5.823259 20 C 4.731654 4.808649 2.436816 4.642971 6.150127 21 C 4.802210 2.528569 3.436228 6.000419 5.411430 22 C 3.915774 4.529095 6.170787 4.778002 2.435989 23 C 5.052363 5.079086 2.789674 5.131520 6.513021 24 C 4.940779 5.596151 7.015951 5.316399 3.586220 25 C 5.604463 3.474936 4.035932 6.523506 6.183113 26 C 6.159112 6.744874 8.316103 6.569855 4.720304 27 C 5.226314 5.843115 7.013890 5.373281 4.129099 28 C 7.354080 7.883882 9.418566 7.645116 5.971367 29 C 6.589252 7.125182 8.286415 6.639983 5.514197 30 C 7.537605 8.048660 9.404632 7.674397 6.301740 31 C 8.921522 9.386222 10.711740 8.986984 7.721795 32 H 1.095090 2.795320 2.647206 2.159346 2.117419 33 H 2.855631 1.092801 3.457392 4.196701 2.647801 34 H 2.724238 1.089715 2.894274 4.202281 3.059003 35 H 2.159178 4.184486 3.498582 1.090280 2.731959 36 H 2.170599 4.232629 2.665337 1.092375 3.444671 37 H 2.162595 4.700106 3.992172 1.091950 2.728658 38 H 3.232400 2.450251 2.692468 3.782504 3.747632 39 H 3.761170 3.891387 2.132301 3.627183 4.919658 40 H 5.132461 5.067645 3.425802 5.575156 6.469971 41 H 5.619929 5.722982 3.424145 5.355543 7.007940 42 H 4.945477 2.862149 3.745558 6.221529 5.554367 43 H 4.951294 5.388943 7.170927 5.826366 3.496024 44 H 6.464605 4.458155 4.828104 7.253804 7.036240 45 H 6.332725 6.916262 8.586043 6.859984 4.837964 46 H 4.581658 5.227811 6.158056 4.635080 3.728704 47 H 8.291392 8.794015 10.408545 8.612544 6.866570 48 H 7.062235 7.559745 8.534711 6.984105 6.153111 16 17 18 19 20 16 C 0.000000 17 C 2.373083 0.000000 18 C 6.634756 6.765916 0.000000 19 C 1.383657 2.789421 7.990454 0.000000 20 C 2.755789 1.391699 8.103742 2.428065 0.000000 21 C 3.460310 4.153810 6.895545 4.184773 4.782808 22 C 6.663714 7.254284 1.367992 8.019772 8.529576 23 C 2.362778 2.386531 8.615312 1.387068 1.385862 24 C 7.908796 7.736538 1.475315 9.252776 9.105014 25 C 4.610399 4.141055 7.379843 5.215224 4.791831 26 C 9.128074 9.099199 2.507514 10.486619 10.464121 27 C 8.089475 7.497633 2.485385 9.380619 8.865593 28 C 10.321802 10.088587 3.778204 11.670686 11.463876 29 C 9.412106 8.665118 3.763952 10.683805 10.019354 30 C 10.448390 9.894299 4.266264 11.759674 11.262299 31 C 11.801347 11.116985 5.703964 13.096375 12.472722 32 H 2.742917 3.870556 4.316552 3.971091 4.832219 33 H 4.138692 4.463341 3.679280 5.463068 5.718154 34 H 2.954699 4.196732 4.720147 4.237938 5.198074 35 H 4.508037 3.787776 4.065207 5.520826 4.931628 36 H 3.308171 2.973312 5.337304 4.082097 3.799684 37 H 4.508565 4.604817 4.303786 5.462457 5.539101 38 H 3.980403 2.843513 4.908115 5.029264 4.162497 39 H 3.353771 1.083663 6.542904 3.873041 2.149722 40 H 2.153607 3.872140 8.655518 1.082762 3.413436 41 H 3.838984 2.167669 8.866390 3.400333 1.083373 42 H 3.377248 4.654468 7.136432 4.033384 5.169103 43 H 7.586340 8.291082 2.212459 8.934767 9.556240 44 H 5.488742 4.668089 8.109800 5.971361 5.205264 45 H 9.255486 9.495514 2.734021 10.618590 10.836485 46 H 7.314695 6.528694 2.673613 8.560682 7.885210 47 H 11.260932 11.123833 4.654798 12.619122 12.498209 48 H 9.747835 8.744541 4.634844 10.962653 10.062510 21 22 23 24 25 21 C 0.000000 22 C 6.873347 0.000000 23 C 4.772714 8.837490 0.000000 24 C 7.958836 2.536746 9.759520 0.000000 25 C 2.095311 7.706074 5.270117 8.151996 0.000000 26 C 9.051566 3.022161 11.067028 1.401241 9.322316 27 C 8.111591 3.767090 9.694379 1.401636 7.957484 28 C 10.125153 4.403515 12.164707 2.421339 10.191342 29 C 9.291789 4.947558 10.925277 2.421794 8.955208 30 C 10.232781 5.202181 12.099910 2.791085 10.023753 31 C 11.493495 6.615494 13.373696 4.228800 11.139365 32 H 4.769511 4.232372 4.844501 5.698758 5.931521 33 H 3.247526 3.828605 6.107859 4.718398 3.885122 34 H 2.646062 4.488781 5.185844 6.012366 4.138510 35 H 6.326323 4.861533 5.666375 4.857856 6.523259 36 H 5.968826 5.800725 4.259715 6.376466 6.463836 37 H 6.872186 4.684655 5.892143 5.347701 7.542762 38 H 3.758963 5.614898 5.065936 5.610404 3.237470 39 H 4.618647 7.219382 3.373789 7.340786 4.177025 40 H 4.662474 8.537848 2.163095 9.982887 5.936555 41 H 5.601736 9.396806 2.141207 9.767318 5.282274 42 H 1.081322 6.916256 4.878294 8.315203 3.156449 43 H 7.600374 1.080055 9.814045 2.940097 8.494652 44 H 3.139754 8.545150 5.816519 8.750468 1.080646 45 H 9.203454 2.726093 11.318078 2.161718 9.695794 46 H 7.455212 4.030299 8.778095 2.146740 7.189304 47 H 11.005165 5.067873 13.162347 3.406063 11.131645 48 H 9.613372 5.890363 11.071313 3.407073 9.052616 26 27 28 29 30 26 C 0.000000 27 C 2.417698 0.000000 28 C 1.385528 2.791962 0.000000 29 C 2.791539 1.386329 2.429201 0.000000 30 C 2.407564 2.407558 1.400577 1.399346 0.000000 31 C 3.721192 3.721987 2.455313 2.455356 1.437715 32 H 6.806226 6.154423 8.076311 7.533039 8.392800 33 H 5.819669 4.997775 6.920977 6.243726 7.102291 34 H 7.048611 6.472126 8.279931 7.793885 8.607371 35 H 6.173895 4.663778 7.115805 5.847198 6.974702 36 H 7.650013 6.352338 8.707677 7.587330 8.679335 37 H 6.473008 5.559239 7.569150 6.800131 7.710691 38 H 6.950669 5.250177 7.811717 6.339608 7.545003 39 H 8.732068 6.923013 9.612792 7.997528 9.285748 40 H 11.159418 10.217462 12.392440 11.548112 12.569529 41 H 11.150221 9.396488 12.074938 10.469551 11.764851 42 H 9.341046 8.627267 10.494705 9.863145 10.730826 43 H 2.914057 4.302774 4.243975 5.299760 5.273878 44 H 9.925964 8.411191 10.692349 9.297716 10.404086 45 H 1.084619 3.405030 2.134369 3.876033 3.386726 46 H 3.394891 1.083380 3.875244 2.148841 3.394652 47 H 2.149330 3.876129 1.084206 3.409775 2.157070 48 H 3.875902 2.150609 3.409703 1.084397 2.155404 31 32 33 34 35 31 C 0.000000 32 H 9.802020 0.000000 33 H 8.428454 3.309394 0.000000 34 H 9.985485 2.548326 1.782076 0.000000 35 H 8.224378 3.060687 4.288306 4.707518 0.000000 36 H 9.964109 2.507067 4.746220 4.508119 1.777862 37 H 9.024385 2.484769 4.916370 4.829425 1.774976 38 H 8.724984 4.041152 2.572736 3.506956 3.475073 39 H 10.439231 4.334563 4.492867 4.647981 3.493348 40 H 13.933130 4.494441 6.147218 4.711352 6.394559 41 H 12.909950 5.814586 6.568640 6.201623 5.497164 42 H 12.038701 4.675366 3.641777 2.539306 6.707283 43 H 6.615264 5.169570 4.643677 5.254732 5.923233 44 H 11.430127 6.874156 4.773657 5.190254 7.139305 45 H 4.587491 6.825228 6.021600 7.055486 6.624909 46 H 4.601231 5.593858 4.490042 5.963378 3.829891 47 H 2.673538 8.951891 7.816255 9.123201 8.128662 48 H 2.673014 8.070614 6.729196 8.329507 6.081077 36 37 38 39 40 36 H 0.000000 37 H 1.774100 0.000000 38 H 3.974818 4.818160 0.000000 39 H 3.153393 4.685356 2.358744 0.000000 40 H 4.885817 6.109947 6.009528 4.955731 0.000000 41 H 4.478238 6.247747 4.716024 2.504941 4.297322 42 H 6.179905 6.982708 4.570637 5.284853 4.277047 43 H 6.845354 5.660589 6.592956 8.273432 9.388793 44 H 7.156596 8.306895 3.755700 4.541552 6.722565 45 H 7.947487 6.665930 7.472493 9.240316 11.203734 46 H 5.537944 4.974166 4.326209 5.898807 9.448486 47 H 9.687287 8.472244 8.847110 10.673515 13.304329 48 H 7.845113 7.228449 6.431388 7.971875 11.883429 41 42 43 44 45 41 H 0.000000 42 H 6.076582 0.000000 43 H 10.441222 7.578228 0.000000 44 H 5.494403 4.173067 9.335446 0.000000 45 H 11.594769 9.372720 2.265558 10.379343 0.000000 46 H 8.371135 8.035438 4.771664 7.613234 4.295371 47 H 13.129954 11.329568 4.700735 11.642447 2.462390 48 H 10.407134 10.273848 6.319958 9.279988 4.960365 46 47 48 46 H 0.000000 47 H 4.959432 0.000000 48 H 2.486066 4.302080 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2861155 0.0618403 0.0598355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.3709825893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-995.chk" B after Tr= 0.008496 -0.007034 -0.009863 Rot= 0.999999 0.000924 0.000164 -0.000462 Ang= 0.12 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 3.77D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3343 2808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 818 242. Error on total polarization charges = 0.01060 SCF Done: E(RM062X) = -1794.88229600 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000125694 -0.000100601 -0.000427515 2 9 -0.000266404 0.000783372 -0.000393677 3 9 -0.000759261 -0.000149180 -0.000203340 4 8 0.000821591 -0.000610909 0.000399680 5 7 -0.000175230 0.001163054 -0.000641368 6 7 0.000874636 0.000386408 -0.000555882 7 7 0.000704611 -0.000865008 -0.000588643 8 7 -0.001357093 0.001274011 0.000321754 9 7 0.000112264 0.000032054 0.000044315 10 6 -0.000357685 -0.000780635 0.000392292 11 6 -0.000164956 0.000540203 -0.000136103 12 6 0.000469314 -0.000644307 -0.000670070 13 6 -0.000158915 0.000350863 -0.000316048 14 6 0.000187042 0.000359199 0.000246905 15 6 -0.000441130 0.000224541 0.000698721 16 6 0.000361108 -0.000161282 0.001038358 17 6 0.000331077 0.000492515 0.000648816 18 6 -0.000275292 -0.000459402 -0.000521438 19 6 -0.000507093 -0.000085296 -0.000368503 20 6 -0.000577226 -0.000010015 -0.000114094 21 6 0.000564731 -0.000148368 -0.001403303 22 6 -0.000193160 0.000169816 0.000241946 23 6 0.001292940 0.000268813 0.000447682 24 6 -0.000335701 0.000154687 -0.000315010 25 6 -0.000085596 -0.001420401 0.001915988 26 6 -0.000181073 -0.000055983 0.000034502 27 6 -0.000176168 -0.000383067 0.000946499 28 6 0.000289961 0.000161676 -0.000354741 29 6 0.000368447 0.000180046 -0.000311137 30 6 -0.000108201 -0.000122704 0.000471753 31 6 -0.000055892 -0.000009213 -0.000243212 32 1 0.000382076 -0.000034906 -0.000368178 33 1 0.000005882 -0.000006820 0.000143489 34 1 -0.000473004 -0.000339942 0.000201591 35 1 0.000065923 -0.000038830 -0.000353924 36 1 0.000131209 -0.000060245 0.000031477 37 1 0.000122317 -0.000005114 -0.000050075 38 1 0.000022990 0.000112708 0.000308738 39 1 -0.000369819 -0.000339738 -0.000304066 40 1 0.000075247 -0.000018034 -0.000005935 41 1 0.000128349 -0.000005518 0.000051914 42 1 -0.000061897 0.000262135 -0.000037485 43 1 -0.000212805 0.000031126 0.000060080 44 1 -0.000029928 -0.000122307 0.000161313 45 1 0.000066422 0.000041196 -0.000078729 46 1 -0.000061739 0.000043441 -0.000144016 47 1 -0.000071573 -0.000007947 -0.000014210 48 1 -0.000046989 -0.000046093 0.000112889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915988 RMS 0.000469306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001666128 RMS 0.000380130 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.27D-05 DEPred=-2.79D-04 R= 3.32D-01 Trust test= 3.32D-01 RLast= 2.17D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00241 0.00360 0.00534 0.00682 Eigenvalues --- 0.01050 0.01100 0.01234 0.01394 0.01573 Eigenvalues --- 0.01576 0.01628 0.01698 0.01728 0.01788 Eigenvalues --- 0.01998 0.02090 0.02103 0.02149 0.02154 Eigenvalues --- 0.02172 0.02182 0.02184 0.02192 0.02200 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02265 Eigenvalues --- 0.02270 0.02279 0.02287 0.02358 0.02382 Eigenvalues --- 0.02483 0.02538 0.02567 0.03906 0.04457 Eigenvalues --- 0.04779 0.05005 0.05421 0.05635 0.05719 Eigenvalues --- 0.05760 0.06345 0.07015 0.09182 0.12542 Eigenvalues --- 0.14464 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 0.16782 Eigenvalues --- 0.16817 0.17617 0.18122 0.21711 0.22011 Eigenvalues --- 0.22370 0.22591 0.23331 0.23645 0.23808 Eigenvalues --- 0.23891 0.24292 0.24584 0.24647 0.24794 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26352 0.27466 0.29025 0.29273 Eigenvalues --- 0.29388 0.29974 0.31822 0.32866 0.34088 Eigenvalues --- 0.34454 0.34522 0.34569 0.34775 0.34871 Eigenvalues --- 0.35214 0.35366 0.35474 0.35483 0.35518 Eigenvalues --- 0.35548 0.35623 0.35698 0.35850 0.35997 Eigenvalues --- 0.36055 0.38265 0.39748 0.41861 0.42504 Eigenvalues --- 0.42912 0.43164 0.44639 0.45624 0.45814 Eigenvalues --- 0.46716 0.46804 0.47222 0.47369 0.47513 Eigenvalues --- 0.47696 0.48053 0.48209 0.49340 0.52146 Eigenvalues --- 0.52708 0.53625 0.55163 0.56636 0.58822 Eigenvalues --- 0.61203 0.65506 1.29312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.12803646D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42069 0.57931 Iteration 1 RMS(Cart)= 0.04451383 RMS(Int)= 0.00062896 Iteration 2 RMS(Cart)= 0.00109199 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29990 -0.00048 0.00196 -0.00416 -0.00219 3.29771 R2 3.24267 -0.00038 0.00184 -0.00375 -0.00191 3.24076 R3 2.55530 -0.00057 0.00180 -0.00360 -0.00180 2.55351 R4 2.53088 0.00080 -0.00254 0.00501 0.00247 2.53335 R5 2.65887 -0.00029 -0.00312 0.00474 0.00162 2.66049 R6 1.83925 0.00006 0.00002 0.00004 0.00006 1.83931 R7 2.55066 -0.00113 -0.00160 0.00139 -0.00021 2.55045 R8 2.74007 0.00042 -0.00118 0.00262 0.00143 2.74151 R9 2.53579 0.00010 0.00234 -0.00373 -0.00139 2.53439 R10 2.44816 0.00064 -0.00236 0.00446 0.00210 2.45026 R11 2.61003 -0.00041 -0.00181 0.00248 0.00066 2.61070 R12 2.49768 0.00040 0.00080 -0.00092 -0.00012 2.49756 R13 2.49910 -0.00032 -0.00371 0.00578 0.00207 2.50117 R14 2.56217 -0.00039 -0.00176 0.00244 0.00069 2.56285 R15 2.18834 0.00009 -0.00066 0.00112 0.00046 2.18881 R16 2.94347 -0.00096 -0.00131 -0.00001 -0.00132 2.94215 R17 2.92617 -0.00106 -0.00111 -0.00049 -0.00160 2.92457 R18 2.89500 0.00014 -0.00022 0.00066 0.00044 2.89544 R19 2.89339 -0.00005 -0.00053 0.00077 0.00024 2.89363 R20 2.84924 -0.00039 -0.00136 0.00148 0.00012 2.84936 R21 2.06942 -0.00047 0.00094 -0.00240 -0.00145 2.06797 R22 2.06510 0.00002 0.00034 -0.00053 -0.00019 2.06490 R23 2.05926 0.00046 0.00058 -0.00016 0.00042 2.05969 R24 2.63261 0.00027 -0.00048 0.00117 0.00069 2.63330 R25 2.63802 -0.00010 -0.00081 0.00122 0.00041 2.63844 R26 2.06033 0.00027 0.00005 0.00040 0.00044 2.06077 R27 2.06429 -0.00012 0.00015 -0.00047 -0.00032 2.06397 R28 2.06349 0.00003 0.00019 -0.00025 -0.00006 2.06343 R29 2.61473 0.00019 -0.00018 0.00054 0.00036 2.61509 R30 2.62993 0.00019 -0.00033 0.00079 0.00046 2.63039 R31 2.04783 -0.00014 0.00014 -0.00048 -0.00033 2.04749 R32 2.58513 0.00029 -0.00000 0.00033 0.00033 2.58546 R33 2.78794 -0.00025 -0.00060 0.00055 -0.00005 2.78789 R34 2.62118 -0.00036 -0.00014 -0.00026 -0.00040 2.62078 R35 2.04612 -0.00005 -0.00030 0.00041 0.00011 2.04623 R36 2.61890 -0.00025 -0.00021 0.00001 -0.00021 2.61869 R37 2.04728 -0.00009 -0.00025 0.00025 0.00001 2.04729 R38 2.04340 -0.00012 -0.00009 -0.00006 -0.00015 2.04325 R39 2.04101 -0.00009 -0.00052 0.00071 0.00019 2.04120 R40 2.64796 0.00007 -0.00144 0.00246 0.00101 2.64898 R41 2.64871 -0.00062 -0.00185 0.00220 0.00035 2.64906 R42 2.04213 -0.00019 -0.00053 0.00055 0.00001 2.04214 R43 2.61827 0.00027 0.00017 0.00007 0.00024 2.61850 R44 2.04963 -0.00009 0.00057 -0.00108 -0.00052 2.04912 R45 2.61978 0.00033 0.00049 -0.00039 0.00009 2.61988 R46 2.04729 0.00013 0.00074 -0.00100 -0.00026 2.04703 R47 2.64671 -0.00032 -0.00135 0.00181 0.00046 2.64717 R48 2.04885 -0.00007 0.00007 -0.00022 -0.00016 2.04870 R49 2.64438 -0.00009 -0.00085 0.00128 0.00043 2.64481 R50 2.04921 -0.00013 -0.00004 -0.00015 -0.00019 2.04902 R51 2.71689 0.00014 0.00116 -0.00169 -0.00054 2.71635 A1 1.56083 -0.00005 -0.00180 0.00277 0.00097 1.56180 A2 1.87918 -0.00040 -0.00073 -0.00033 -0.00106 1.87811 A3 2.09710 0.00003 -0.00076 0.00122 0.00047 2.09756 A4 1.91278 0.00018 -0.00110 0.00200 0.00090 1.91368 A5 2.26531 -0.00023 0.00143 -0.00301 -0.00158 2.26373 A6 1.95177 -0.00046 0.00086 -0.00243 -0.00157 1.95019 A7 1.79618 -0.00108 -0.00312 0.00234 -0.00078 1.79539 A8 1.79666 -0.00167 -0.00416 0.00255 -0.00161 1.79505 A9 1.87648 -0.00131 -0.00329 0.00029 -0.00300 1.87347 A10 1.90378 0.00043 -0.00141 0.00185 0.00044 1.90422 A11 1.92652 0.00082 0.00252 0.00086 0.00338 1.92990 A12 1.92003 0.00046 0.00105 -0.00144 -0.00038 1.91964 A13 1.90663 0.00125 0.00085 0.00481 0.00565 1.91228 A14 1.92969 -0.00164 0.00019 -0.00619 -0.00600 1.92369 A15 1.94052 0.00022 -0.00232 0.00402 0.00173 1.94224 A16 1.95053 -0.00045 -0.00286 0.00186 -0.00098 1.94954 A17 1.85574 0.00022 0.00144 0.00035 0.00178 1.85752 A18 1.92171 -0.00000 -0.00218 0.00227 0.00011 1.92182 A19 1.91109 -0.00002 0.00461 -0.00601 -0.00140 1.90968 A20 1.88193 0.00004 0.00173 -0.00303 -0.00131 1.88062 A21 1.92902 -0.00061 0.00032 -0.00257 -0.00225 1.92677 A22 1.89802 0.00026 0.00196 -0.00149 0.00048 1.89850 A23 1.87921 0.00014 0.00027 -0.00145 -0.00118 1.87803 A24 1.89300 0.00026 -0.00286 0.00638 0.00353 1.89653 A25 1.95321 -0.00004 -0.00069 -0.00031 -0.00101 1.95220 A26 1.91072 0.00000 0.00112 -0.00069 0.00043 1.91116 A27 2.13388 -0.00100 0.00132 -0.00464 -0.00335 2.13054 A28 2.11412 0.00105 -0.00106 0.00426 0.00318 2.11730 A29 2.03517 -0.00005 -0.00026 0.00043 0.00015 2.03532 A30 1.91576 0.00030 -0.00384 0.00749 0.00366 1.91942 A31 1.92936 0.00004 0.00008 0.00002 0.00010 1.92946 A32 1.91875 -0.00001 0.00106 -0.00185 -0.00078 1.91796 A33 1.90387 -0.00016 0.00126 -0.00261 -0.00134 1.90253 A34 1.89987 -0.00014 0.00034 -0.00111 -0.00077 1.89909 A35 1.89581 -0.00003 0.00115 -0.00208 -0.00093 1.89488 A36 1.98765 0.00030 0.00074 -0.00042 0.00032 1.98797 A37 2.11480 -0.00040 0.00083 -0.00239 -0.00155 2.11325 A38 2.18073 0.00010 -0.00158 0.00280 0.00122 2.18194 A39 2.07432 -0.00004 0.00042 -0.00085 -0.00044 2.07389 A40 2.04845 0.00007 -0.00041 0.00079 0.00037 2.04881 A41 2.16041 -0.00003 -0.00002 0.00003 0.00000 2.16041 A42 2.12731 -0.00006 -0.00009 0.00001 -0.00008 2.12724 A43 2.06069 0.00052 -0.00249 0.00600 0.00351 2.06420 A44 2.09517 -0.00046 0.00256 -0.00602 -0.00346 2.09171 A45 2.00282 0.00017 -0.00036 0.00096 0.00061 2.00343 A46 2.07677 -0.00023 -0.00293 0.00426 0.00134 2.07811 A47 2.20358 0.00006 0.00326 -0.00521 -0.00195 2.20163 A48 2.04251 -0.00008 0.00092 -0.00175 -0.00083 2.04169 A49 2.11493 -0.00001 0.00048 -0.00087 -0.00039 2.11454 A50 2.12574 0.00009 -0.00141 0.00263 0.00121 2.12695 A51 2.06748 0.00001 0.00115 -0.00193 -0.00077 2.06670 A52 2.12552 -0.00011 0.00088 -0.00184 -0.00096 2.12456 A53 2.09019 0.00010 -0.00204 0.00377 0.00173 2.09192 A54 1.92263 0.00093 0.00337 -0.00311 0.00026 1.92289 A55 2.13935 -0.00024 -0.00083 0.00099 0.00016 2.13951 A56 2.22120 -0.00069 -0.00254 0.00209 -0.00046 2.22074 A57 1.92170 0.00004 0.00054 -0.00088 -0.00034 1.92136 A58 2.11109 -0.00021 0.00091 -0.00223 -0.00132 2.10977 A59 2.25034 0.00017 -0.00145 0.00313 0.00168 2.25202 A60 2.06738 -0.00011 0.00057 -0.00115 -0.00059 2.06679 A61 2.08232 -0.00010 0.00114 -0.00207 -0.00093 2.08139 A62 2.13348 0.00021 -0.00170 0.00322 0.00152 2.13500 A63 2.11698 0.00030 0.00294 -0.00408 -0.00114 2.11583 A64 2.08552 -0.00018 -0.00280 0.00418 0.00137 2.08690 A65 2.08068 -0.00012 -0.00014 -0.00009 -0.00023 2.08045 A66 1.99641 0.00163 0.00495 -0.00378 0.00117 1.99758 A67 2.12684 -0.00076 -0.00185 0.00107 -0.00078 2.12606 A68 2.15992 -0.00087 -0.00309 0.00272 -0.00038 2.15954 A69 2.10581 0.00006 0.00030 -0.00032 -0.00002 2.10579 A70 2.09947 0.00004 -0.00120 0.00215 0.00095 2.10042 A71 2.07783 -0.00010 0.00089 -0.00180 -0.00091 2.07692 A72 2.10497 0.00014 -0.00116 0.00224 0.00107 2.10604 A73 2.07612 0.00003 -0.00279 0.00478 0.00200 2.07812 A74 2.10209 -0.00017 0.00395 -0.00703 -0.00308 2.09902 A75 2.08683 -0.00001 0.00127 -0.00209 -0.00082 2.08601 A76 2.10296 -0.00002 0.00178 -0.00303 -0.00126 2.10170 A77 2.09338 0.00004 -0.00305 0.00513 0.00208 2.09546 A78 2.08736 -0.00001 0.00257 -0.00427 -0.00170 2.08566 A79 2.10362 -0.00004 0.00043 -0.00085 -0.00042 2.10320 A80 2.09220 0.00005 -0.00300 0.00512 0.00212 2.09432 A81 2.10069 -0.00005 -0.00283 0.00454 0.00171 2.10240 A82 2.09047 0.00013 0.00082 -0.00104 -0.00022 2.09025 A83 2.09202 -0.00007 0.00202 -0.00350 -0.00149 2.09054 A84 3.14374 -0.00019 -0.00197 -0.00392 -0.00590 3.13784 A85 3.14236 -0.00005 -0.00071 -0.00080 -0.00151 3.14085 D1 0.00402 0.00010 0.00163 0.00102 0.00265 0.00667 D2 -3.13961 0.00007 0.00683 -0.00880 -0.00198 -3.14158 D3 -0.00284 -0.00015 -0.00262 -0.00076 -0.00338 -0.00622 D4 3.12863 -0.00008 -0.00242 0.00118 -0.00124 3.12740 D5 -2.88942 0.00052 0.01625 -0.01820 -0.00194 -2.89137 D6 -0.80791 0.00056 0.01486 -0.01873 -0.00387 -0.81178 D7 1.31557 -0.00067 0.01578 -0.02467 -0.00889 1.30668 D8 3.02929 0.00005 0.00030 0.00081 0.00111 3.03040 D9 0.01038 0.00018 0.00335 -0.00051 0.00286 0.01324 D10 -1.03168 -0.00000 0.00439 -0.00194 0.00245 -1.02922 D11 1.04450 0.00011 0.00230 0.00342 0.00572 1.05022 D12 3.11330 0.00033 0.00487 0.00097 0.00583 3.11913 D13 1.95931 -0.00012 0.00038 0.00017 0.00055 1.95985 D14 -2.24770 -0.00001 -0.00171 0.00552 0.00382 -2.24389 D15 -0.17890 0.00021 0.00085 0.00307 0.00393 -0.17498 D16 -0.01562 -0.00023 -0.00386 0.00037 -0.00348 -0.01910 D17 3.13022 -0.00001 -0.00436 0.00642 0.00207 3.13229 D18 -3.01906 -0.00011 -0.00018 -0.00155 -0.00173 -3.02079 D19 0.12678 0.00011 -0.00068 0.00449 0.00382 0.13060 D20 -0.00396 -0.00002 -0.00014 -0.00097 -0.00110 -0.00507 D21 3.13975 0.00001 -0.00556 0.00930 0.00374 -3.13969 D22 0.00171 -0.00010 -0.00200 0.00037 -0.00164 0.00007 D23 -3.13525 0.00001 0.00141 -0.00116 0.00027 -3.13498 D24 -0.00204 -0.00009 -0.00196 0.00057 -0.00139 -0.00342 D25 3.13339 -0.00005 -0.00175 0.00149 -0.00026 3.13313 D26 0.01330 0.00015 0.00243 -0.00001 0.00241 0.01572 D27 -3.13279 -0.00008 0.00295 -0.00641 -0.00346 -3.13624 D28 -0.00697 -0.00003 -0.00024 -0.00036 -0.00060 -0.00756 D29 3.14093 -0.00007 -0.00045 -0.00129 -0.00175 3.13919 D30 -0.94621 -0.00003 0.03074 -0.01614 0.01461 -0.93159 D31 1.20889 -0.00020 0.02418 -0.00888 0.01530 1.22419 D32 -3.02509 -0.00026 0.02559 -0.01132 0.01427 -3.01082 D33 -3.01730 -0.00004 0.03378 -0.01772 0.01606 -3.00124 D34 -0.86220 -0.00021 0.02722 -0.01047 0.01674 -0.84546 D35 1.18701 -0.00027 0.02862 -0.01291 0.01571 1.20272 D36 1.14468 0.00090 0.03233 -0.01222 0.02011 1.16479 D37 -2.98341 0.00073 0.02577 -0.00497 0.02079 -2.96261 D38 -0.93420 0.00067 0.02717 -0.00741 0.01976 -0.91444 D39 1.27572 0.00058 0.00895 -0.00691 0.00204 1.27776 D40 -0.80350 0.00047 0.00812 -0.00750 0.00063 -0.80287 D41 -2.91315 0.00032 0.00906 -0.01070 -0.00164 -2.91479 D42 -2.95322 -0.00048 0.00474 -0.00630 -0.00156 -2.95478 D43 1.25074 -0.00060 0.00391 -0.00689 -0.00298 1.24777 D44 -0.85890 -0.00075 0.00485 -0.01009 -0.00524 -0.86414 D45 -0.84584 0.00032 0.00662 -0.00525 0.00137 -0.84447 D46 -2.92506 0.00020 0.00579 -0.00583 -0.00005 -2.92511 D47 1.24848 0.00005 0.00672 -0.00904 -0.00232 1.24617 D48 -3.08219 0.00050 0.03172 0.03434 0.06607 -3.01613 D49 0.06424 0.00023 0.03237 0.02171 0.05409 0.11833 D50 1.14122 0.00085 0.03372 0.03055 0.06426 1.20548 D51 -1.99553 0.00058 0.03437 0.01792 0.05229 -1.94325 D52 -0.97412 0.00051 0.03174 0.03316 0.06490 -0.90923 D53 2.17231 0.00024 0.03239 0.02053 0.05292 2.22523 D54 1.11966 -0.00032 -0.00483 -0.00335 -0.00818 1.11147 D55 -0.98131 -0.00034 -0.00398 -0.00496 -0.00894 -0.99025 D56 -3.07419 -0.00032 -0.00614 -0.00120 -0.00734 -3.08153 D57 -1.05181 0.00011 0.00200 -0.01022 -0.00822 -1.06003 D58 3.13040 0.00009 0.00286 -0.01183 -0.00898 3.12143 D59 1.03753 0.00011 0.00070 -0.00808 -0.00738 1.03015 D60 -3.11808 0.00007 -0.00160 -0.00423 -0.00583 -3.12391 D61 1.06414 0.00005 -0.00075 -0.00584 -0.00659 1.05755 D62 -1.02874 0.00007 -0.00291 -0.00209 -0.00500 -1.03373 D63 1.86675 0.00001 -0.00163 0.00193 0.00030 1.86705 D64 -1.27711 -0.00002 0.00417 -0.00904 -0.00487 -1.28198 D65 -2.25075 -0.00003 -0.00819 0.01010 0.00190 -2.24884 D66 0.88857 -0.00006 -0.00239 -0.00087 -0.00326 0.88531 D67 -0.16664 -0.00003 -0.00282 0.00231 -0.00052 -0.16716 D68 2.97268 -0.00006 0.00298 -0.00866 -0.00568 2.96700 D69 0.00538 0.00029 0.00271 0.00096 0.00369 0.00907 D70 -3.14081 -0.00010 0.00107 -0.00650 -0.00541 3.13696 D71 -3.14084 0.00055 0.00209 0.01306 0.01514 -3.12570 D72 -0.00386 0.00017 0.00045 0.00560 0.00604 0.00219 D73 3.13828 0.00008 -0.00118 0.00631 0.00514 -3.13976 D74 0.00195 0.00029 0.00159 0.00780 0.00942 0.01138 D75 0.00126 -0.00017 -0.00057 -0.00562 -0.00620 -0.00493 D76 -3.13506 0.00004 0.00220 -0.00413 -0.00192 -3.13698 D77 3.14091 -0.00044 -0.00199 -0.00900 -0.01098 3.12993 D78 0.00012 -0.00035 -0.00111 -0.00768 -0.00879 -0.00867 D79 0.00386 -0.00006 -0.00037 -0.00164 -0.00200 0.00186 D80 -3.13693 0.00004 0.00051 -0.00032 0.00019 -3.13674 D81 0.00108 0.00007 0.00064 0.00181 0.00245 0.00353 D82 -3.14113 0.00011 0.00046 0.00287 0.00332 -3.13781 D83 3.13731 -0.00014 -0.00222 0.00032 -0.00187 3.13543 D84 -0.00491 -0.00010 -0.00240 0.00138 -0.00100 -0.00591 D85 0.00133 0.00017 0.00318 0.00040 0.00358 0.00491 D86 -3.12912 0.00010 0.00295 -0.00170 0.00124 -3.12788 D87 3.13789 0.00005 -0.00056 0.00208 0.00153 3.13942 D88 0.00745 -0.00003 -0.00080 -0.00002 -0.00081 0.00664 D89 -2.94933 -0.00007 -0.00183 0.00000 -0.00183 -2.95116 D90 0.19330 -0.00009 -0.00186 -0.00042 -0.00229 0.19101 D91 0.19748 0.00005 0.00204 -0.00174 0.00030 0.19779 D92 -2.94308 0.00004 0.00200 -0.00217 -0.00016 -2.94324 D93 3.14141 -0.00001 -0.00078 0.00115 0.00037 -3.14141 D94 -0.00126 -0.00005 0.00042 -0.00258 -0.00217 -0.00342 D95 -0.00099 -0.00010 -0.00166 -0.00018 -0.00184 -0.00284 D96 3.13952 -0.00015 -0.00046 -0.00391 -0.00438 3.13515 D97 3.13941 -0.00000 0.00065 -0.00127 -0.00062 3.13879 D98 -0.00109 0.00005 -0.00056 0.00249 0.00193 0.00084 D99 -0.00157 -0.00004 0.00082 -0.00230 -0.00147 -0.00305 D100 3.14111 0.00001 -0.00038 0.00146 0.00108 -3.14100 D101 -3.13237 -0.00001 0.00075 -0.00165 -0.00090 -3.13327 D102 0.02254 -0.00001 0.00216 -0.00395 -0.00179 0.02075 D103 0.00819 0.00000 0.00079 -0.00123 -0.00044 0.00775 D104 -3.12008 0.00000 0.00220 -0.00352 -0.00133 -3.12141 D105 3.13423 0.00001 -0.00102 0.00201 0.00099 3.13522 D106 -0.00448 0.00001 -0.00176 0.00320 0.00144 -0.00304 D107 -0.00635 -0.00000 -0.00105 0.00159 0.00054 -0.00582 D108 3.13812 -0.00000 -0.00180 0.00279 0.00099 3.13911 D109 -0.00448 -0.00000 0.00002 -0.00009 -0.00007 -0.00455 D110 -3.13956 0.00001 0.00047 -0.00061 -0.00014 -3.13970 D111 3.12396 -0.00000 -0.00139 0.00221 0.00082 3.12478 D112 -0.01112 0.00001 -0.00094 0.00169 0.00075 -0.01037 D113 0.00085 0.00001 0.00051 -0.00064 -0.00013 0.00072 D114 -3.13855 -0.00001 -0.00013 0.00004 -0.00009 -3.13864 D115 3.13951 0.00001 0.00126 -0.00184 -0.00058 3.13893 D116 0.00011 -0.00001 0.00062 -0.00116 -0.00054 -0.00043 D117 -0.00114 0.00000 -0.00057 0.00105 0.00048 -0.00066 D118 -3.14003 0.00002 -0.00002 0.00060 0.00058 -3.13945 D119 3.13398 -0.00000 -0.00099 0.00154 0.00054 3.13452 D120 -0.00490 0.00001 -0.00045 0.00109 0.00064 -0.00427 D121 0.00295 -0.00001 0.00030 -0.00068 -0.00038 0.00256 D122 -3.14136 -0.00002 -0.00025 -0.00023 -0.00048 3.14135 D123 -3.14082 0.00001 0.00094 -0.00137 -0.00042 -3.14124 D124 -0.00194 -0.00001 0.00040 -0.00091 -0.00052 -0.00246 Item Value Threshold Converged? Maximum Force 0.001666 0.000002 NO RMS Force 0.000380 0.000001 NO Maximum Displacement 0.273800 0.000006 NO RMS Displacement 0.044654 0.000004 NO Predicted change in Energy=-1.602938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763124 -1.562944 2.604335 2 9 0 -3.558877 -0.876507 1.751978 3 9 0 -6.950146 -0.982717 -1.470548 4 8 0 -0.790597 0.308348 -1.226248 5 7 0 -2.205455 1.999571 0.781675 6 7 0 1.570743 -1.034931 0.231774 7 7 0 -1.976728 2.746250 -0.319087 8 7 0 -3.823611 3.467651 0.747953 9 7 0 8.705898 0.795251 -1.711422 10 6 0 -1.510053 -0.183753 -0.120660 11 6 0 -0.866142 -1.542071 0.284736 12 6 0 -1.396310 0.825122 1.047394 13 6 0 -2.980893 -0.403006 -0.489696 14 6 0 -0.783388 -2.496421 -0.909868 15 6 0 0.500786 -1.351863 0.892057 16 6 0 -3.939491 -0.744944 0.462125 17 6 0 -3.428172 -0.260130 -1.804575 18 6 0 2.672009 -0.934335 1.059841 19 6 0 -5.277000 -0.945979 0.169395 20 6 0 -4.761819 -0.454348 -2.152663 21 6 0 -3.315410 2.432464 1.397523 22 6 0 2.420623 -1.183443 2.381442 23 6 0 -5.660917 -0.794842 -1.154668 24 6 0 3.977337 -0.572009 0.475617 25 6 0 -2.971689 3.615917 -0.296811 26 6 0 5.160643 -0.675753 1.219931 27 6 0 4.039797 -0.114383 -0.847930 28 6 0 6.379132 -0.322870 0.662445 29 6 0 5.253349 0.239452 -1.417262 30 6 0 6.425899 0.136554 -0.660067 31 6 0 7.687440 0.501526 -1.244464 32 1 0 -1.514877 -1.975292 1.052201 33 1 0 -0.352037 1.131986 1.143952 34 1 0 -1.737916 0.395675 1.989121 35 1 0 -0.124315 -2.081483 -1.673198 36 1 0 -1.773405 -2.655383 -1.342893 37 1 0 -0.385729 -3.461040 -0.587902 38 1 0 -1.030028 1.244861 -1.340146 39 1 0 -2.704342 0.001096 -2.567317 40 1 0 -5.987036 -1.206514 0.944294 41 1 0 -5.105547 -0.346202 -3.174358 42 1 0 -3.696768 1.974908 2.299905 43 1 0 3.101218 -1.158300 3.219828 44 1 0 -3.078645 4.378727 -1.054765 45 1 0 5.136144 -1.045246 2.239088 46 1 0 3.124343 -0.037259 -1.421876 47 1 0 7.292187 -0.406265 1.240976 48 1 0 5.298273 0.595691 -2.440382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458408 0.000000 3 F 8.742760 4.679386 0.000000 4 O 4.537526 4.235219 6.298141 0.000000 5 N 4.982576 3.323411 6.039755 2.982249 0.000000 6 N 2.561267 5.352487 8.689428 3.083205 4.875476 7 N 5.884075 4.462833 6.321862 2.858883 1.349638 8 N 7.056287 4.466526 5.873904 4.803940 2.185138 9 N 9.342083 12.853584 15.758519 9.521339 11.257156 10 C 3.807243 2.860832 5.661727 1.407872 2.462660 11 C 2.834692 3.137929 6.356807 2.390153 3.818892 12 C 3.576322 2.840541 6.360299 2.409023 1.450742 13 C 4.993611 2.362916 4.129540 2.417836 2.826670 14 C 3.951291 4.172875 6.374525 2.822567 5.009745 15 C 1.745071 4.176876 7.825251 2.985161 4.309064 16 C 5.231900 1.351257 3.585499 3.724992 3.262109 17 C 6.221155 3.611935 3.610818 2.759426 3.645542 18 C 2.534651 6.269477 9.949426 4.331294 5.698670 19 C 6.541611 2.336952 2.343113 4.863021 4.299482 20 C 7.374484 4.107494 2.352281 4.148561 4.600767 21 C 5.835591 3.336795 5.753311 4.215533 1.341144 22 C 1.714936 6.020370 10.133579 5.054977 5.838787 23 C 7.482538 3.588012 1.340592 4.994214 4.847513 24 C 3.980522 7.649597 11.107030 5.138537 6.703254 25 C 7.013278 4.972343 6.192997 4.069524 2.088736 26 C 4.694875 8.738043 12.409839 6.509186 7.849129 27 C 4.975244 8.067230 11.041762 4.863593 6.791729 28 C 6.070277 10.012872 13.514980 7.441143 8.893991 29 C 6.291581 9.431053 12.264657 6.047356 7.972897 30 C 6.753639 10.321822 13.447239 7.240711 8.947051 31 C 8.186663 11.719953 14.714381 8.480257 10.208759 32 H 2.787192 2.423830 6.073846 3.306195 4.043466 33 H 3.261740 3.832435 7.405579 2.547264 2.078246 34 H 3.235719 2.233961 6.405983 3.353152 2.061310 35 H 4.399286 4.998001 6.916669 2.520911 5.197360 36 H 4.817470 3.991308 5.441759 3.124616 5.135081 37 H 3.887545 4.714204 7.071967 3.844437 5.916538 38 H 5.163147 4.522887 6.326682 0.973322 2.540342 39 H 6.419931 4.489624 4.494178 2.356967 3.931734 40 H 6.960420 2.580158 2.609430 5.831727 4.960422 41 H 8.325566 5.190588 2.590495 4.779369 5.437222 42 H 5.700852 2.906855 5.792092 4.863847 2.128297 43 H 2.451377 6.825749 11.093257 6.088093 6.639090 44 H 7.965654 5.977116 6.626197 4.672531 3.129753 45 H 4.418679 8.710289 12.642931 6.997644 8.080473 46 H 4.910544 7.446013 10.118872 3.935031 6.116458 47 H 6.769440 10.873262 14.509607 8.481112 9.808374 48 H 7.118739 9.909205 12.387724 6.215386 8.286040 6 7 8 9 10 6 N 0.000000 7 N 5.213956 0.000000 8 N 7.045477 2.251659 0.000000 9 N 7.618138 10.948219 13.045262 0.000000 10 C 3.215589 2.973563 4.409058 10.385308 0.000000 11 C 2.489659 4.470761 5.835967 10.053441 1.556919 12 C 3.595614 2.427940 3.600613 10.472181 1.547617 13 C 4.651584 3.309875 4.150173 11.811415 1.532198 14 C 2.996870 5.409130 6.896484 10.075919 2.549378 15 C 1.296621 4.939583 6.476796 8.871982 2.536444 16 C 5.522665 4.080584 4.223871 12.922940 2.560614 17 C 5.453089 3.653996 4.535210 12.180237 2.553543 18 C 1.381522 6.087603 7.852887 6.861427 4.409830 19 C 6.848605 4.976241 4.682649 14.215865 3.854220 20 C 6.791462 4.621966 4.967483 13.532761 3.843988 21 C 6.103793 2.199382 1.323564 12.524291 3.522611 22 C 2.316338 6.486297 7.955590 7.757026 4.765512 23 C 7.367277 5.177913 5.016424 14.465260 4.321143 24 C 2.462814 6.862455 8.789073 5.386263 5.533329 25 C 6.522536 1.321651 1.356203 12.096418 4.074911 26 C 3.740701 8.063545 9.904917 4.829650 6.821835 27 C 2.847701 6.682924 8.786979 4.831724 5.597729 28 C 4.879868 8.955630 10.884453 3.507033 7.929176 29 C 4.231425 7.730720 9.874240 3.509351 6.899556 30 C 5.073490 8.805165 10.868818 2.595694 7.960709 31 C 6.477188 9.964500 12.052881 1.158267 9.291201 32 H 3.328427 4.938289 5.920173 10.944303 2.141317 33 H 3.037216 2.717711 4.202853 9.503302 2.161344 34 H 4.010252 3.303038 3.915055 11.087242 2.199735 35 H 2.756340 5.345284 7.095044 9.287074 2.816385 36 H 4.035935 5.501560 6.787233 11.038954 2.769867 37 H 3.222678 6.413579 7.849223 10.101287 3.496145 38 H 3.798999 2.047675 4.135826 9.753372 1.938687 39 H 5.213886 3.622131 4.925524 11.469822 2.728850 40 H 7.593231 5.770880 5.154297 15.064602 4.714186 41 H 7.526548 5.244553 5.619018 13.935534 4.720068 42 H 6.409600 3.226861 2.157065 13.088486 3.911608 43 H 3.359471 7.318127 8.686936 7.716608 5.776887 44 H 7.251185 2.102480 2.152865 12.334827 4.914189 45 H 4.091638 8.456516 10.142334 5.633570 7.105105 46 H 2.478625 5.914812 8.078776 5.650723 4.815833 47 H 5.843683 9.913876 11.781819 3.486958 8.909713 48 H 4.867630 7.877210 10.080794 3.490433 7.234773 11 12 13 14 15 11 C 0.000000 12 C 2.542898 0.000000 13 C 2.523765 2.526232 0.000000 14 C 1.531245 3.903742 3.063978 0.000000 15 C 1.507816 2.891776 3.864151 2.491194 0.000000 16 C 3.179993 3.045557 1.393483 3.861480 4.502139 17 C 3.545785 3.666056 1.396201 3.577203 4.888805 18 C 3.672689 4.432501 5.885464 4.273130 2.217362 19 C 4.452449 4.355162 2.449761 4.874549 5.836934 20 C 4.722326 4.817060 2.437169 4.641392 6.145801 21 C 4.799389 2.527664 3.422483 6.002425 5.398146 22 C 3.915049 4.514753 6.166757 4.777271 2.435653 23 C 5.061631 5.065593 2.788951 5.171614 6.516589 24 C 4.943353 5.581665 7.026902 5.318593 3.587200 25 C 5.601461 3.475233 4.023560 6.521133 6.176595 26 C 6.160132 6.728746 8.323570 6.571330 4.720052 27 C 5.233494 5.833197 7.035746 5.379689 4.133220 28 C 7.356841 7.869153 9.431008 7.648410 5.972143 29 C 6.596877 7.115863 8.311189 6.647153 5.518341 30 C 7.542168 8.035951 9.423794 7.679113 6.303288 31 C 8.926282 9.373999 10.733182 8.991917 7.723197 32 H 1.094322 2.802927 2.645512 2.157862 2.115941 33 H 2.855369 1.092700 3.454835 4.191608 2.638231 34 H 2.723927 1.089939 2.885727 4.204698 3.044540 35 H 2.162124 4.179467 3.518238 1.090515 2.739276 36 H 2.170661 4.239056 2.694285 1.092206 3.444723 37 H 2.162114 4.697516 4.011994 1.091918 2.724852 38 H 3.230185 2.451671 2.691581 3.774012 3.750879 39 H 3.727540 3.931425 2.134546 3.560168 4.906181 40 H 5.174087 5.021249 3.426201 5.672719 6.489661 41 H 5.600714 5.740526 3.424148 5.332206 6.998432 42 H 4.943935 2.860577 3.734814 6.227617 5.537951 43 H 4.949948 5.374122 7.164015 5.825386 3.495459 44 H 6.461059 4.458411 4.815997 7.249611 7.031508 45 H 6.331963 6.898650 8.587493 6.860225 4.836843 46 H 4.593577 5.222768 6.186812 4.645427 3.737047 47 H 8.292332 8.777458 10.417841 8.614510 6.865787 48 H 7.070806 7.552130 8.564295 6.992154 6.157434 16 17 18 19 20 16 C 0.000000 17 C 2.373693 0.000000 18 C 6.641165 6.772861 0.000000 19 C 1.383849 2.790181 7.998736 0.000000 20 C 2.756408 1.391942 8.112483 2.428799 0.000000 21 C 3.370514 4.185237 6.877395 4.095120 4.798917 22 C 6.657861 7.251458 1.368166 8.012674 8.525090 23 C 2.362163 2.386094 8.623292 1.386858 1.385751 24 C 7.918728 7.754876 1.475289 9.266951 9.126585 25 C 4.530975 4.183954 7.375407 5.132515 4.818279 26 C 9.131894 9.115268 2.507148 10.493857 10.482303 27 C 8.110665 7.530403 2.486515 9.408997 8.904289 28 C 10.329194 10.113028 3.778170 11.683183 11.491863 29 C 9.434481 8.704504 3.765253 10.714988 10.066070 30 C 10.463158 9.928241 4.265744 11.782094 11.302303 31 C 11.817431 11.155747 5.703163 13.121394 12.518889 32 H 2.782211 3.842349 4.314356 3.999050 4.809060 33 H 4.105798 4.482678 3.663552 5.433503 5.729773 34 H 2.911986 4.204661 4.698928 4.199590 5.198164 35 H 4.571817 3.774924 4.074909 5.588800 4.938005 36 H 3.405848 2.947650 5.338244 4.181418 3.798802 37 H 4.594449 4.580674 4.295237 5.551898 5.535236 38 H 3.958848 2.869109 4.920763 5.011514 4.180163 39 H 3.355546 1.083487 6.552592 3.873643 2.147692 40 H 2.153596 3.872946 8.664093 1.082820 3.414389 41 H 3.839621 2.167326 8.874949 3.401443 1.083377 42 H 3.291496 4.681271 7.110751 3.945604 5.182759 43 H 7.572805 8.287597 2.213578 8.918787 9.549166 44 H 5.412395 4.712046 8.109883 5.889298 5.234221 45 H 9.252834 9.503427 2.734024 10.617300 10.844645 46 H 7.344932 6.567464 2.677362 8.598865 7.930925 47 H 11.263743 11.145529 4.653784 12.626323 12.522706 48 H 9.775384 8.791332 4.635709 11.001094 10.118835 21 22 23 24 25 21 C 0.000000 22 C 6.851639 0.000000 23 C 4.736094 8.829857 0.000000 24 C 7.941091 2.535622 9.777700 0.000000 25 C 2.095107 7.699605 5.236665 8.150112 0.000000 26 C 9.029730 3.019034 11.079669 1.401778 9.319536 27 C 8.101084 3.767420 9.729387 1.401820 7.961143 28 C 10.105264 4.400605 12.185542 2.421899 10.191764 29 C 9.282023 4.947637 10.966308 2.422739 8.961426 30 C 10.217534 5.199558 12.132735 2.790573 10.027591 31 C 11.479170 6.612539 13.411461 4.228005 11.145156 32 H 4.773833 4.228719 4.842869 5.697900 5.933275 33 H 3.246093 3.818407 6.097583 4.700399 3.886938 34 H 2.643291 4.465532 5.166302 5.990928 4.137347 35 H 6.323617 4.870656 5.707738 4.870264 6.516314 36 H 5.981124 5.798892 4.313906 6.381102 6.469882 37 H 6.874470 4.677613 5.937798 5.339842 7.540242 38 H 3.758750 5.626177 5.063588 5.627763 3.237360 39 H 4.690939 7.222092 3.372007 7.364287 4.277102 40 H 4.537087 8.529634 2.163670 9.995548 5.821384 41 H 5.641602 9.392077 2.142163 9.791429 5.341537 42 H 1.081242 6.885078 4.843911 8.288951 3.156198 43 H 7.575454 1.080154 9.800169 2.939732 8.487644 44 H 3.139700 8.543254 5.783073 8.754355 1.080654 45 H 9.177770 2.722759 11.320636 2.162549 9.689901 46 H 7.451105 4.034127 8.821912 2.148030 7.195350 47 H 10.981985 5.063280 13.178505 3.406094 11.130583 48 H 9.607226 5.890345 11.121622 3.407557 9.061397 26 27 28 29 30 26 C 0.000000 27 C 2.418157 0.000000 28 C 1.385652 2.792344 0.000000 29 C 2.793024 1.386378 2.430797 0.000000 30 C 2.407303 2.406605 1.400819 1.399574 0.000000 31 C 3.720744 3.720468 2.455117 2.454250 1.437432 32 H 6.802904 6.158562 8.074514 7.537388 8.393312 33 H 5.802011 4.980887 6.903412 6.227101 7.084193 34 H 7.023512 6.456855 8.256079 7.778536 8.586805 35 H 6.186845 4.678716 7.130412 5.862722 6.989380 36 H 7.652975 6.363568 8.713545 7.600057 8.688484 37 H 6.464389 5.554549 7.561403 6.795636 7.703647 38 H 6.969014 5.271902 7.833505 6.363774 7.568468 39 H 8.755533 6.960822 9.646026 8.043897 9.328304 40 H 11.163711 10.244130 12.400902 11.576442 12.588041 41 H 11.171975 9.439456 12.108652 10.523169 11.812238 42 H 9.308388 8.609788 10.463499 9.845493 10.705577 43 H 2.910957 4.303180 4.240622 5.299810 5.271029 44 H 9.930150 8.420394 10.700624 9.310591 10.415766 45 H 1.084346 3.405608 2.133694 3.877252 3.386033 46 H 3.396076 1.083244 3.875515 2.146918 3.392763 47 H 2.148615 3.876437 1.084123 3.411750 2.158488 48 H 3.877293 2.150318 3.411678 1.084297 2.156820 31 32 33 34 35 31 C 0.000000 32 H 9.802650 0.000000 33 H 8.410423 3.319004 0.000000 34 H 9.965170 2.559111 1.782448 0.000000 35 H 8.238888 3.061493 4.279553 4.706655 0.000000 36 H 9.974135 2.503166 4.748562 4.518023 1.777065 37 H 9.017154 2.484424 4.908802 4.831533 1.774650 38 H 8.749626 4.040766 2.577431 3.508025 3.463496 39 H 10.487588 4.292068 4.537153 4.674484 3.434111 40 H 13.953472 4.539039 6.104233 4.659796 6.479841 41 H 12.965480 5.780194 6.590045 6.209093 5.484282 42 H 12.013893 4.682040 3.637853 2.535284 6.708374 43 H 6.611987 5.164728 4.634614 5.229407 5.932794 44 H 11.444530 6.874462 4.775989 5.189171 7.130556 45 H 4.586584 6.819807 6.004981 7.027904 6.637184 46 H 4.598220 5.603516 4.476139 5.955156 3.846530 47 H 2.675392 8.947729 7.798063 9.096460 8.142682 48 H 2.673427 8.076329 6.712754 8.316757 6.095924 36 37 38 39 40 36 H 0.000000 37 H 1.773342 0.000000 38 H 3.970456 4.809002 0.000000 39 H 3.069648 4.613072 2.419964 0.000000 40 H 5.008506 6.229379 5.983297 4.956391 0.000000 41 H 4.448567 6.218412 4.744014 2.500980 4.298890 42 H 6.197492 6.989417 4.571044 5.345156 4.147826 43 H 6.842634 5.653337 6.605736 8.278875 9.368924 44 H 7.159984 8.302512 3.754915 4.646673 6.606807 45 H 7.947642 6.657253 7.488470 9.255786 11.199448 46 H 5.554165 4.973770 4.348484 5.940292 9.485945 47 H 9.691227 8.463264 8.868352 10.705121 13.306622 48 H 7.860190 7.224723 6.455953 8.025677 11.918984 41 42 43 44 45 41 H 0.000000 42 H 6.110628 0.000000 43 H 10.435330 7.541609 0.000000 44 H 5.561112 4.173037 9.333891 0.000000 45 H 11.605443 9.335168 2.261760 10.380352 0.000000 46 H 8.420079 8.026707 4.775216 7.623172 4.297213 47 H 13.160645 11.293735 4.695278 11.649923 2.460294 48 H 10.472122 10.260766 6.319930 9.295377 4.961492 46 47 48 46 H 0.000000 47 H 4.959624 0.000000 48 H 2.482731 4.304882 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901283 0.0616741 0.0597172 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.0708130696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-995.chk" B after Tr= -0.002532 0.008303 0.005593 Rot= 1.000000 -0.000421 -0.000175 0.000462 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41649228. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2423 927. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1446 732. Error on total polarization charges = 0.01060 SCF Done: E(RM062X) = -1794.88233169 A.U. after 10 cycles NFock= 10 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 -0.000320149 -0.000015910 -0.000031182 2 9 -0.000467080 -0.000959224 0.000276050 3 9 0.000168436 -0.000044689 0.000079515 4 8 -0.000001708 -0.000822651 0.000443022 5 7 0.000396952 0.000438842 -0.000456084 6 7 0.000252520 0.000155828 0.000238329 7 7 0.000613910 -0.000583119 -0.000276683 8 7 -0.000582144 0.000291937 0.000325991 9 7 -0.000504316 -0.000108734 0.000051324 10 6 -0.000111642 0.000005508 0.000022282 11 6 0.000018169 0.000671336 -0.000749426 12 6 0.000848484 0.000247634 0.000087694 13 6 0.000011340 0.000340857 -0.000522564 14 6 0.000066825 0.000219448 0.000157155 15 6 0.000531641 -0.000093454 0.000050150 16 6 -0.000096039 0.000061403 -0.000391812 17 6 0.000359071 -0.000428572 0.000478438 18 6 -0.000337030 -0.000006308 -0.000592286 19 6 -0.000134680 -0.000010509 -0.000166313 20 6 -0.000220580 -0.000110474 0.000188728 21 6 0.000080029 0.001255653 -0.001144167 22 6 0.000013715 -0.000065279 0.000155114 23 6 -0.000075106 0.000108383 -0.000106262 24 6 -0.000006892 0.000133981 -0.000339308 25 6 -0.000465131 -0.001150677 0.001725787 26 6 -0.000281613 0.000164736 -0.000485093 27 6 -0.000287752 -0.000337077 0.000836934 28 6 -0.000240664 0.000153739 -0.000525250 29 6 0.000351014 -0.000117769 0.000569744 30 6 -0.000056564 -0.000038005 0.000012908 31 6 0.000973722 0.000185366 -0.000027043 32 1 -0.000540674 -0.000113150 0.000389087 33 1 0.000032793 0.000049161 -0.000231508 34 1 0.000437702 0.000346691 -0.000280256 35 1 0.000029594 0.000124120 0.000072482 36 1 -0.000124489 0.000040999 0.000019896 37 1 0.000085383 -0.000051925 -0.000004090 38 1 -0.000191397 0.000011431 0.000149918 39 1 0.000280886 0.000101083 0.000041153 40 1 0.000034359 0.000038194 -0.000104895 41 1 0.000002427 0.000018387 0.000139816 42 1 -0.000179516 0.000061244 -0.000136025 43 1 -0.000150588 0.000043849 -0.000111387 44 1 -0.000045940 -0.000082317 0.000175694 45 1 -0.000040830 -0.000078639 0.000050213 46 1 -0.000316200 -0.000088630 0.000028086 47 1 0.000075486 0.000064368 -0.000184295 48 1 0.000114265 -0.000027062 0.000100421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725787 RMS 0.000377448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002316558 RMS 0.000405188 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.57D-05 DEPred=-1.60D-04 R= 2.23D-01 Trust test= 2.23D-01 RLast= 1.61D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.00266 0.00356 0.00674 0.00709 Eigenvalues --- 0.01039 0.01099 0.01236 0.01454 0.01553 Eigenvalues --- 0.01576 0.01616 0.01698 0.01728 0.01788 Eigenvalues --- 0.01998 0.02088 0.02102 0.02149 0.02154 Eigenvalues --- 0.02174 0.02183 0.02185 0.02191 0.02202 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02302 0.02373 0.02474 Eigenvalues --- 0.02520 0.02565 0.02654 0.03855 0.04476 Eigenvalues --- 0.04774 0.05209 0.05429 0.05641 0.05706 Eigenvalues --- 0.05784 0.06400 0.07265 0.09058 0.12619 Eigenvalues --- 0.13496 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 0.16109 0.16823 Eigenvalues --- 0.16879 0.18100 0.18937 0.21422 0.22045 Eigenvalues --- 0.22278 0.22496 0.23305 0.23636 0.23840 Eigenvalues --- 0.23868 0.24329 0.24629 0.24716 0.24853 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26287 0.27155 0.28996 0.29146 0.29318 Eigenvalues --- 0.29711 0.31245 0.32020 0.32731 0.34308 Eigenvalues --- 0.34453 0.34524 0.34572 0.34778 0.35198 Eigenvalues --- 0.35287 0.35366 0.35471 0.35482 0.35543 Eigenvalues --- 0.35607 0.35673 0.35745 0.35854 0.36004 Eigenvalues --- 0.36116 0.38047 0.39834 0.41865 0.42455 Eigenvalues --- 0.42776 0.43106 0.44717 0.45624 0.46060 Eigenvalues --- 0.46715 0.46897 0.47359 0.47382 0.47686 Eigenvalues --- 0.47753 0.48195 0.48510 0.49795 0.51998 Eigenvalues --- 0.52704 0.53102 0.55261 0.56399 0.60015 Eigenvalues --- 0.61275 0.65185 1.29319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.00660158D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58714 0.36924 0.04361 Iteration 1 RMS(Cart)= 0.02243230 RMS(Int)= 0.00017029 Iteration 2 RMS(Cart)= 0.00035312 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29771 -0.00020 0.00105 -0.00173 -0.00068 3.29703 R2 3.24076 0.00008 0.00093 -0.00117 -0.00024 3.24052 R3 2.55351 0.00022 0.00088 -0.00106 -0.00019 2.55332 R4 2.53335 -0.00017 -0.00121 0.00156 0.00035 2.53370 R5 2.66049 -0.00085 -0.00090 0.00038 -0.00052 2.65997 R6 1.83931 0.00004 -0.00002 0.00007 0.00005 1.83936 R7 2.55045 -0.00098 -0.00003 -0.00078 -0.00082 2.54963 R8 2.74151 0.00026 -0.00068 0.00122 0.00054 2.74205 R9 2.53439 0.00055 0.00075 -0.00056 0.00019 2.53458 R10 2.45026 -0.00038 -0.00104 0.00120 0.00015 2.45041 R11 2.61070 -0.00080 -0.00041 -0.00018 -0.00059 2.61011 R12 2.49756 0.00046 0.00011 0.00021 0.00032 2.49788 R13 2.50117 -0.00109 -0.00113 0.00071 -0.00043 2.50075 R14 2.56285 -0.00070 -0.00042 -0.00006 -0.00047 2.56238 R15 2.18881 -0.00049 -0.00024 0.00017 -0.00007 2.18874 R16 2.94215 -0.00107 0.00045 -0.00238 -0.00193 2.94022 R17 2.92457 0.00048 0.00058 -0.00050 0.00008 2.92465 R18 2.89544 0.00028 -0.00020 0.00065 0.00045 2.89589 R19 2.89363 -0.00040 -0.00014 -0.00034 -0.00048 2.89315 R20 2.84936 -0.00029 -0.00015 -0.00027 -0.00043 2.84893 R21 2.06797 0.00064 0.00067 -0.00031 0.00037 2.06833 R22 2.06490 0.00002 0.00010 -0.00010 0.00000 2.06491 R23 2.05969 -0.00052 -0.00013 -0.00024 -0.00037 2.05931 R24 2.63330 0.00073 -0.00032 0.00107 0.00074 2.63405 R25 2.63844 -0.00064 -0.00023 -0.00022 -0.00046 2.63798 R26 2.06077 0.00001 -0.00018 0.00032 0.00014 2.06092 R27 2.06397 0.00010 0.00014 -0.00011 0.00003 2.06400 R28 2.06343 0.00008 0.00004 0.00004 0.00008 2.06351 R29 2.61509 0.00015 -0.00016 0.00038 0.00022 2.61532 R30 2.63039 0.00006 -0.00021 0.00034 0.00012 2.63051 R31 2.04749 0.00018 0.00015 -0.00004 0.00011 2.04760 R32 2.58546 0.00022 -0.00014 0.00039 0.00026 2.58572 R33 2.78789 -0.00026 -0.00002 -0.00032 -0.00034 2.78755 R34 2.62078 -0.00034 0.00015 -0.00055 -0.00039 2.62039 R35 2.04623 -0.00011 -0.00007 -0.00004 -0.00011 2.04613 R36 2.61869 -0.00043 0.00007 -0.00050 -0.00043 2.61826 R37 2.04729 -0.00013 -0.00002 -0.00013 -0.00015 2.04713 R38 2.04325 -0.00008 0.00006 -0.00019 -0.00013 2.04312 R39 2.04120 -0.00018 -0.00012 -0.00006 -0.00018 2.04102 R40 2.64898 -0.00036 -0.00053 0.00039 -0.00014 2.64883 R41 2.64906 -0.00100 -0.00028 -0.00059 -0.00088 2.64818 R42 2.04214 -0.00017 -0.00005 -0.00018 -0.00022 2.04192 R43 2.61850 0.00022 -0.00008 0.00033 0.00025 2.61875 R44 2.04912 0.00008 0.00026 -0.00027 -0.00001 2.04910 R45 2.61988 0.00043 -0.00000 0.00040 0.00040 2.62028 R46 2.04703 0.00025 0.00016 0.00009 0.00025 2.04728 R47 2.64717 -0.00066 -0.00029 -0.00023 -0.00052 2.64664 R48 2.04870 -0.00004 0.00007 -0.00015 -0.00008 2.04862 R49 2.64481 -0.00032 -0.00024 0.00004 -0.00021 2.64461 R50 2.04902 -0.00010 0.00008 -0.00024 -0.00016 2.04886 R51 2.71635 0.00042 0.00031 0.00003 0.00034 2.71670 A1 1.56180 -0.00035 -0.00054 0.00023 -0.00031 1.56149 A2 1.87811 -0.00043 0.00038 -0.00173 -0.00135 1.87677 A3 2.09756 0.00027 -0.00025 0.00068 0.00043 2.09799 A4 1.91368 -0.00015 -0.00045 0.00039 -0.00006 1.91361 A5 2.26373 -0.00013 0.00076 -0.00130 -0.00053 2.26320 A6 1.95019 -0.00006 0.00071 -0.00129 -0.00058 1.94961 A7 1.79539 -0.00090 0.00009 -0.00187 -0.00178 1.79361 A8 1.79505 -0.00116 0.00035 -0.00315 -0.00280 1.79225 A9 1.87347 0.00033 0.00099 -0.00353 -0.00254 1.87094 A10 1.90422 -0.00065 -0.00029 -0.00175 -0.00204 1.90218 A11 1.92990 -0.00044 -0.00121 0.00034 -0.00087 1.92904 A12 1.91964 -0.00011 0.00024 0.00047 0.00070 1.92035 A13 1.91228 -0.00070 -0.00227 0.00314 0.00086 1.91314 A14 1.92369 0.00153 0.00249 0.00120 0.00369 1.92739 A15 1.94224 -0.00010 -0.00089 0.00063 -0.00026 1.94198 A16 1.94954 0.00003 0.00019 -0.00099 -0.00080 1.94875 A17 1.85752 -0.00005 -0.00063 0.00106 0.00043 1.85795 A18 1.92182 -0.00005 -0.00021 -0.00026 -0.00046 1.92136 A19 1.90968 0.00011 0.00093 -0.00029 0.00063 1.91032 A20 1.88062 0.00008 0.00067 -0.00013 0.00054 1.88116 A21 1.92677 0.00053 0.00095 -0.00054 0.00041 1.92718 A22 1.89850 -0.00001 -0.00005 0.00033 0.00028 1.89877 A23 1.87803 -0.00035 0.00051 -0.00126 -0.00075 1.87727 A24 1.89653 -0.00040 -0.00167 0.00124 -0.00043 1.89610 A25 1.95220 0.00018 0.00036 0.00025 0.00062 1.95282 A26 1.91116 0.00004 -0.00009 -0.00003 -0.00012 1.91104 A27 2.13054 0.00232 0.00148 0.00107 0.00256 2.13310 A28 2.11730 -0.00200 -0.00139 -0.00076 -0.00214 2.11516 A29 2.03532 -0.00032 -0.00008 -0.00032 -0.00040 2.03492 A30 1.91942 -0.00021 -0.00180 0.00192 0.00012 1.91954 A31 1.92946 -0.00009 -0.00004 -0.00011 -0.00015 1.92931 A32 1.91796 0.00008 0.00040 -0.00029 0.00011 1.91807 A33 1.90253 0.00012 0.00065 -0.00073 -0.00008 1.90245 A34 1.89909 0.00005 0.00034 -0.00046 -0.00012 1.89898 A35 1.89488 0.00005 0.00047 -0.00036 0.00011 1.89499 A36 1.98797 0.00038 -0.00008 0.00074 0.00066 1.98864 A37 2.11325 -0.00004 0.00070 -0.00109 -0.00038 2.11287 A38 2.18194 -0.00035 -0.00062 0.00034 -0.00028 2.18167 A39 2.07389 0.00102 0.00021 0.00118 0.00140 2.07528 A40 2.04881 -0.00082 -0.00018 -0.00098 -0.00115 2.04766 A41 2.16041 -0.00019 -0.00000 -0.00020 -0.00020 2.16021 A42 2.12724 0.00033 0.00002 0.00045 0.00047 2.12771 A43 2.06420 -0.00040 -0.00164 0.00160 -0.00003 2.06417 A44 2.09171 0.00007 0.00162 -0.00206 -0.00043 2.09128 A45 2.00343 0.00003 -0.00028 0.00044 0.00017 2.00360 A46 2.07811 -0.00049 -0.00077 0.00016 -0.00061 2.07749 A47 2.20163 0.00046 0.00105 -0.00062 0.00043 2.20206 A48 2.04169 0.00021 0.00041 -0.00019 0.00022 2.04190 A49 2.11454 -0.00006 0.00020 -0.00034 -0.00014 2.11440 A50 2.12695 -0.00015 -0.00061 0.00053 -0.00007 2.12688 A51 2.06670 0.00007 0.00041 -0.00052 -0.00011 2.06659 A52 2.12456 -0.00000 0.00046 -0.00057 -0.00011 2.12445 A53 2.09192 -0.00007 -0.00087 0.00109 0.00022 2.09214 A54 1.92289 0.00089 0.00014 0.00160 0.00175 1.92464 A55 2.13951 -0.00026 -0.00013 -0.00018 -0.00030 2.13921 A56 2.22074 -0.00062 -0.00000 -0.00146 -0.00146 2.21928 A57 1.92136 0.00001 0.00018 -0.00014 0.00005 1.92141 A58 2.10977 -0.00004 0.00061 -0.00103 -0.00042 2.10936 A59 2.25202 0.00003 -0.00080 0.00117 0.00037 2.25239 A60 2.06679 -0.00001 0.00029 -0.00037 -0.00009 2.06670 A61 2.08139 0.00012 0.00047 -0.00041 0.00006 2.08145 A62 2.13500 -0.00011 -0.00075 0.00079 0.00004 2.13504 A63 2.11583 0.00057 0.00069 0.00010 0.00079 2.11662 A64 2.08690 -0.00043 -0.00078 0.00029 -0.00049 2.08641 A65 2.08045 -0.00013 0.00008 -0.00039 -0.00030 2.08015 A66 1.99758 0.00132 -0.00011 0.00297 0.00286 2.00044 A67 2.12606 -0.00057 0.00018 -0.00141 -0.00123 2.12483 A68 2.15954 -0.00075 -0.00008 -0.00156 -0.00163 2.15791 A69 2.10579 0.00014 0.00003 0.00019 0.00023 2.10602 A70 2.10042 -0.00012 -0.00048 0.00042 -0.00006 2.10036 A71 2.07692 -0.00002 0.00044 -0.00062 -0.00017 2.07674 A72 2.10604 -0.00006 -0.00053 0.00061 0.00008 2.10612 A73 2.07812 -0.00019 -0.00104 0.00089 -0.00014 2.07798 A74 2.09902 0.00025 0.00157 -0.00150 0.00006 2.09908 A75 2.08601 0.00018 0.00044 -0.00028 0.00016 2.08616 A76 2.10170 0.00012 0.00065 -0.00050 0.00015 2.10185 A77 2.09546 -0.00030 -0.00109 0.00078 -0.00031 2.09515 A78 2.08566 0.00035 0.00090 -0.00056 0.00033 2.08599 A79 2.10320 -0.00005 0.00021 -0.00029 -0.00009 2.10312 A80 2.09432 -0.00030 -0.00110 0.00086 -0.00024 2.09408 A81 2.10240 -0.00048 -0.00092 0.00043 -0.00049 2.10191 A82 2.09025 0.00011 0.00015 0.00003 0.00018 2.09043 A83 2.09054 0.00037 0.00077 -0.00045 0.00031 2.09085 A84 3.13784 0.00035 0.00229 0.00396 0.00624 3.14408 A85 3.14085 0.00005 0.00057 0.00001 0.00059 3.14143 D1 0.00667 -0.00001 -0.00097 0.00140 0.00043 0.00710 D2 -3.14158 0.00005 0.00133 -0.00001 0.00132 -3.14026 D3 -0.00622 -0.00000 0.00120 -0.00233 -0.00113 -0.00735 D4 3.12740 -0.00003 0.00033 -0.00138 -0.00105 3.12634 D5 -2.89137 -0.00023 0.00203 -0.00258 -0.00055 -2.89191 D6 -0.81178 -0.00053 0.00272 -0.00499 -0.00227 -0.81405 D7 1.30668 0.00067 0.00486 -0.00442 0.00044 1.30712 D8 3.03040 -0.00002 -0.00044 0.00073 0.00029 3.03069 D9 0.01324 0.00002 -0.00093 0.00256 0.00163 0.01487 D10 -1.02922 0.00025 -0.00068 0.00480 0.00411 -1.02511 D11 1.05022 0.00007 -0.00219 0.00619 0.00400 1.05422 D12 3.11913 -0.00008 -0.00204 0.00563 0.00359 3.12272 D13 1.95985 0.00020 -0.00020 0.00273 0.00253 1.96239 D14 -2.24389 0.00003 -0.00170 0.00412 0.00242 -2.24147 D15 -0.17498 -0.00013 -0.00156 0.00356 0.00200 -0.17297 D16 -0.01910 -0.00004 0.00115 -0.00307 -0.00193 -0.02103 D17 3.13229 -0.00009 -0.00118 0.00002 -0.00116 3.13113 D18 -3.02079 -0.00003 0.00070 -0.00122 -0.00052 -3.02131 D19 0.13060 -0.00008 -0.00163 0.00188 0.00025 0.13085 D20 -0.00507 0.00003 0.00044 -0.00004 0.00041 -0.00466 D21 -3.13969 -0.00004 -0.00196 0.00144 -0.00053 -3.14022 D22 0.00007 -0.00003 0.00052 -0.00186 -0.00134 -0.00126 D23 -3.13498 0.00000 -0.00000 0.00019 0.00019 -3.13479 D24 -0.00342 -0.00002 0.00043 -0.00132 -0.00089 -0.00431 D25 3.13313 -0.00002 -0.00002 -0.00054 -0.00057 3.13256 D26 0.01572 0.00002 -0.00081 0.00206 0.00125 0.01697 D27 -3.13624 0.00007 0.00165 -0.00121 0.00044 -3.13580 D28 -0.00756 0.00000 0.00023 -0.00042 -0.00019 -0.00775 D29 3.13919 0.00000 0.00069 -0.00121 -0.00053 3.13866 D30 -0.93159 0.00009 -0.00372 0.01158 0.00786 -0.92373 D31 1.22419 -0.00002 -0.00450 0.01099 0.00649 1.23069 D32 -3.01082 0.00005 -0.00396 0.01094 0.00698 -3.00384 D33 -3.00124 0.00074 -0.00409 0.01548 0.01140 -2.98984 D34 -0.84546 0.00063 -0.00486 0.01489 0.01003 -0.83543 D35 1.20272 0.00070 -0.00433 0.01484 0.01051 1.21323 D36 1.16479 -0.00064 -0.00587 0.01168 0.00581 1.17060 D37 -2.96261 -0.00075 -0.00665 0.01108 0.00444 -2.95817 D38 -0.91444 -0.00068 -0.00611 0.01104 0.00492 -0.90951 D39 1.27776 0.00020 -0.00017 0.02679 0.02662 1.30438 D40 -0.80287 0.00014 0.00035 0.02595 0.02630 -0.77657 D41 -2.91479 0.00024 0.00136 0.02499 0.02635 -2.88843 D42 -2.95478 0.00015 0.00100 0.02175 0.02275 -2.93203 D43 1.24777 0.00009 0.00152 0.02091 0.02244 1.27020 D44 -0.86414 0.00019 0.00253 0.01996 0.02249 -0.84166 D45 -0.84447 0.00019 -0.00007 0.02674 0.02668 -0.81779 D46 -2.92511 0.00013 0.00046 0.02590 0.02636 -2.89875 D47 1.24617 0.00023 0.00146 0.02494 0.02641 1.27257 D48 -3.01613 -0.00069 -0.02489 -0.00694 -0.03183 -3.04796 D49 0.11833 -0.00039 -0.01989 -0.00753 -0.02743 0.09090 D50 1.20548 -0.00040 -0.02399 -0.00474 -0.02873 1.17676 D51 -1.94325 -0.00010 -0.01900 -0.00533 -0.02432 -1.96757 D52 -0.90923 -0.00079 -0.02440 -0.00812 -0.03253 -0.94175 D53 2.22523 -0.00049 -0.01941 -0.00871 -0.02812 2.19710 D54 1.11147 -0.00002 0.00301 -0.00741 -0.00440 1.10707 D55 -0.99025 0.00001 0.00339 -0.00767 -0.00428 -0.99454 D56 -3.08153 -0.00004 0.00257 -0.00697 -0.00440 -3.08593 D57 -1.06003 0.00005 0.00354 -0.00641 -0.00286 -1.06289 D58 3.12143 0.00009 0.00392 -0.00667 -0.00274 3.11868 D59 1.03015 0.00003 0.00310 -0.00596 -0.00286 1.02729 D60 -3.12391 -0.00008 0.00229 -0.00592 -0.00363 -3.12755 D61 1.05755 -0.00004 0.00267 -0.00618 -0.00352 1.05403 D62 -1.03373 -0.00010 0.00184 -0.00548 -0.00363 -1.03737 D63 1.86705 0.00001 -0.00025 -0.00059 -0.00083 1.86622 D64 -1.28198 0.00008 0.00232 -0.00216 0.00016 -1.28181 D65 -2.24884 -0.00014 -0.00140 -0.00066 -0.00207 -2.25091 D66 0.88531 -0.00006 0.00117 -0.00224 -0.00107 0.88424 D67 -0.16716 0.00001 0.00000 -0.00124 -0.00124 -0.16840 D68 2.96700 0.00008 0.00257 -0.00281 -0.00024 2.96676 D69 0.00907 -0.00035 -0.00132 -0.00139 -0.00271 0.00636 D70 3.13696 0.00008 0.00231 -0.00090 0.00141 3.13837 D71 -3.12570 -0.00063 -0.00610 -0.00082 -0.00692 -3.13262 D72 0.00219 -0.00020 -0.00246 -0.00034 -0.00280 -0.00061 D73 -3.13976 -0.00005 -0.00221 0.00148 -0.00073 -3.14049 D74 0.01138 -0.00018 -0.00377 0.00217 -0.00160 0.00977 D75 -0.00493 0.00024 0.00252 0.00093 0.00345 -0.00149 D76 -3.13698 0.00012 0.00096 0.00162 0.00258 -3.13441 D77 3.12993 0.00046 0.00438 0.00012 0.00450 3.13443 D78 -0.00867 0.00036 0.00354 -0.00012 0.00343 -0.00524 D79 0.00186 0.00003 0.00080 -0.00037 0.00043 0.00228 D80 -3.13674 -0.00007 -0.00004 -0.00061 -0.00065 -3.13739 D81 0.00353 -0.00012 -0.00097 -0.00079 -0.00176 0.00178 D82 -3.13781 -0.00010 -0.00134 0.00025 -0.00109 -3.13890 D83 3.13543 0.00001 0.00061 -0.00147 -0.00087 3.13456 D84 -0.00591 0.00002 0.00023 -0.00043 -0.00020 -0.00611 D85 0.00491 0.00002 -0.00124 0.00287 0.00163 0.00654 D86 -3.12788 0.00005 -0.00029 0.00184 0.00155 -3.12632 D87 3.13942 -0.00002 -0.00068 0.00065 -0.00003 3.13940 D88 0.00664 0.00002 0.00027 -0.00038 -0.00011 0.00653 D89 -2.95116 -0.00001 0.00062 -0.00169 -0.00108 -2.95223 D90 0.19101 -0.00004 0.00080 -0.00246 -0.00166 0.18935 D91 0.19779 0.00002 0.00003 0.00062 0.00065 0.19843 D92 -2.94324 -0.00000 0.00022 -0.00015 0.00006 -2.94318 D93 -3.14141 -0.00004 -0.00021 -0.00047 -0.00068 3.14110 D94 -0.00342 0.00011 0.00093 0.00053 0.00146 -0.00196 D95 -0.00284 0.00006 0.00064 -0.00023 0.00040 -0.00243 D96 3.13515 0.00021 0.00177 0.00077 0.00254 3.13769 D97 3.13879 0.00008 0.00031 0.00104 0.00134 3.14014 D98 0.00084 -0.00007 -0.00084 0.00002 -0.00082 0.00002 D99 -0.00305 0.00007 0.00067 0.00002 0.00069 -0.00236 D100 -3.14100 -0.00008 -0.00048 -0.00099 -0.00147 3.14072 D101 -3.13327 -0.00001 0.00043 -0.00081 -0.00039 -3.13366 D102 0.02075 0.00001 0.00090 -0.00105 -0.00015 0.02060 D103 0.00775 0.00001 0.00024 -0.00005 0.00019 0.00795 D104 -3.12141 0.00004 0.00071 -0.00028 0.00043 -3.12098 D105 3.13522 0.00001 -0.00049 0.00080 0.00031 3.13553 D106 -0.00304 -0.00001 -0.00073 0.00090 0.00018 -0.00286 D107 -0.00582 -0.00002 -0.00030 0.00004 -0.00026 -0.00608 D108 3.13911 -0.00003 -0.00054 0.00015 -0.00039 3.13872 D109 -0.00455 -0.00000 0.00003 -0.00009 -0.00006 -0.00460 D110 -3.13970 0.00001 0.00009 0.00004 0.00013 -3.13957 D111 3.12478 -0.00002 -0.00044 0.00015 -0.00029 3.12449 D112 -0.01037 -0.00001 -0.00038 0.00028 -0.00010 -0.01048 D113 0.00072 0.00001 0.00009 0.00009 0.00018 0.00090 D114 -3.13864 -0.00001 0.00003 -0.00014 -0.00012 -3.13876 D115 3.13893 0.00002 0.00033 -0.00001 0.00032 3.13926 D116 -0.00043 0.00001 0.00027 -0.00025 0.00002 -0.00041 D117 -0.00066 -0.00001 -0.00024 0.00022 -0.00002 -0.00068 D118 -3.13945 0.00001 -0.00024 0.00052 0.00028 -3.13917 D119 3.13452 -0.00001 -0.00030 0.00009 -0.00021 3.13431 D120 -0.00427 -0.00000 -0.00030 0.00039 0.00009 -0.00418 D121 0.00256 0.00000 0.00018 -0.00022 -0.00004 0.00252 D122 3.14135 -0.00001 0.00018 -0.00052 -0.00034 3.14101 D123 -3.14124 0.00002 0.00025 0.00001 0.00026 -3.14099 D124 -0.00246 0.00000 0.00024 -0.00028 -0.00004 -0.00250 Item Value Threshold Converged? Maximum Force 0.002317 0.000002 NO RMS Force 0.000405 0.000001 NO Maximum Displacement 0.146248 0.000006 NO RMS Displacement 0.022410 0.000004 NO Predicted change in Energy=-1.014740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758676 -1.548520 2.608433 2 9 0 -3.548143 -0.923208 1.741225 3 9 0 -6.948326 -0.969434 -1.472099 4 8 0 -0.785706 0.296989 -1.238376 5 7 0 -2.207847 2.001139 0.774242 6 7 0 1.572162 -1.034790 0.234436 7 7 0 -2.015898 2.739543 -0.338535 8 7 0 -3.845442 3.449748 0.769333 9 7 0 8.707650 0.776601 -1.716512 10 6 0 -1.504852 -0.180998 -0.126763 11 6 0 -0.865256 -1.537958 0.286021 12 6 0 -1.378580 0.838408 1.030870 13 6 0 -2.977546 -0.396301 -0.491706 14 6 0 -0.780914 -2.497048 -0.904344 15 6 0 0.500681 -1.346852 0.894726 16 6 0 -3.932357 -0.761000 0.456041 17 6 0 -3.429202 -0.231138 -1.802213 18 6 0 2.671496 -0.931236 1.064182 19 6 0 -5.270221 -0.960070 0.163038 20 6 0 -4.763523 -0.421543 -2.150092 21 6 0 -3.307956 2.426072 1.413089 22 6 0 2.416764 -1.171358 2.386946 23 6 0 -5.658635 -0.783264 -1.156308 24 6 0 3.977983 -0.573472 0.480195 25 6 0 -3.020847 3.597191 -0.296927 26 6 0 5.160361 -0.672985 1.226419 27 6 0 4.042580 -0.125042 -0.845902 28 6 0 6.379927 -0.324617 0.668126 29 6 0 5.257286 0.224296 -1.416067 30 6 0 6.428935 0.125862 -0.657085 31 6 0 7.691669 0.485807 -1.242469 32 1 0 -1.516509 -1.966704 1.054141 33 1 0 -0.336208 1.158339 1.102320 34 1 0 -1.694492 0.412970 1.983098 35 1 0 -0.122249 -2.084466 -1.669408 36 1 0 -1.770677 -2.659044 -1.336864 37 1 0 -0.381945 -3.459818 -0.578342 38 1 0 -1.021409 1.233580 -1.359391 39 1 0 -2.708373 0.045660 -2.562382 40 1 0 -5.976911 -1.239401 0.934362 41 1 0 -5.110282 -0.294941 -3.168551 42 1 0 -3.661501 1.971820 2.328291 43 1 0 3.094999 -1.141084 3.226953 44 1 0 -3.156035 4.351893 -1.058313 45 1 0 5.134504 -1.035879 2.247903 46 1 0 3.127816 -0.051461 -1.421660 47 1 0 7.292243 -0.404864 1.248188 48 1 0 5.303712 0.573394 -2.441488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437538 0.000000 3 F 8.739792 4.678551 0.000000 4 O 4.537506 4.242400 6.295740 0.000000 5 N 4.976404 3.359056 6.028474 2.996205 0.000000 6 N 2.561551 5.338575 8.689951 3.082588 4.878189 7 N 5.896640 4.482066 6.274578 2.879090 1.349206 8 N 7.040090 4.489511 5.846460 4.830401 2.186369 9 N 9.343315 12.847169 15.754935 9.517481 11.262834 10 C 3.804599 2.866232 5.662417 1.407596 2.463277 11 C 2.833878 3.113425 6.357511 2.386869 3.816559 12 C 3.571273 2.883557 6.368299 2.407096 1.451029 13 C 4.989772 2.364147 4.129982 2.417091 2.818294 14 C 3.950904 4.139270 6.379100 2.813937 5.008740 15 C 1.744713 4.158005 7.825089 2.984481 4.308095 16 C 5.220993 1.351159 3.585699 3.727170 3.271788 17 C 6.223152 3.612348 3.610857 2.754070 3.621172 18 C 2.534686 6.256385 9.948626 4.331577 5.700077 19 C 6.532521 2.336148 2.343032 4.863644 4.303541 20 C 7.376199 4.107452 2.352281 4.143735 4.577400 21 C 5.810656 3.373876 5.753787 4.233794 1.341244 22 C 1.714808 6.004886 10.131038 5.055177 5.835459 23 C 7.479357 3.587403 1.340778 4.991906 4.836100 24 C 3.980459 7.639050 11.106416 5.138475 6.706682 25 C 7.014574 4.986593 6.136790 4.095548 2.087044 26 C 4.695888 8.727295 12.409278 6.509361 7.851490 27 C 4.974209 8.059117 11.041066 4.862560 6.798040 28 C 6.071342 10.003820 13.514388 7.440930 8.897767 29 C 6.291023 9.424480 12.263976 6.046041 7.980152 30 C 6.754184 10.314771 13.446748 7.240043 8.953176 31 C 8.187450 11.714142 14.713936 8.479478 10.215859 32 H 2.786964 2.385058 6.072979 3.303636 4.037335 33 H 3.285458 3.880407 7.407777 2.534330 2.078696 34 H 3.202580 2.297802 6.438339 3.349215 2.060861 35 H 4.400363 4.971688 6.919361 2.509440 5.197433 36 H 4.816249 3.955646 5.448038 3.117370 5.134704 37 H 3.887109 4.673284 7.079418 3.835657 5.914850 38 H 5.162597 4.544220 6.324107 0.973347 2.559135 39 H 6.426443 4.490540 4.494034 2.347937 3.899678 40 H 6.947388 2.578745 2.609135 5.833515 4.973187 41 H 8.330046 5.190462 2.590617 4.772621 5.407562 42 H 5.657671 2.956127 5.822127 4.878152 2.128154 43 H 2.450914 6.810741 11.089587 6.088275 6.633968 44 H 7.974012 5.984802 6.547459 4.700334 3.127837 45 H 4.420482 8.698147 12.642690 6.998540 8.081168 46 H 4.908733 7.438562 10.117997 3.933277 6.124088 47 H 6.770947 10.863965 14.509050 8.481089 9.811483 48 H 7.117695 9.904051 12.386786 6.213283 8.294751 6 7 8 9 10 6 N 0.000000 7 N 5.239090 0.000000 8 N 7.053200 2.253662 0.000000 9 N 7.615939 10.988469 13.073074 0.000000 10 C 3.213634 2.972469 4.411765 10.379764 0.000000 11 C 2.489346 4.473373 5.830293 10.050267 1.555897 12 C 3.584698 2.428118 3.601792 10.453897 1.547659 13 C 4.651322 3.283557 4.139512 11.807610 1.532438 14 C 2.995327 5.409917 6.896152 10.070216 2.548098 15 C 1.296703 4.955071 6.473939 8.870286 2.534723 16 C 5.515777 4.069147 4.223281 12.917197 2.562975 17 C 5.459619 3.600656 4.509438 12.178919 2.552013 18 C 1.381209 6.116690 7.858145 6.861787 4.407164 19 C 6.843164 4.952709 4.673766 14.210195 3.856027 20 C 6.797275 4.563293 4.934857 13.531299 3.843261 21 C 6.097733 2.199060 1.323339 12.525572 3.524080 22 C 2.316312 6.509370 7.948995 7.759391 4.762208 23 C 7.367623 5.133075 4.991409 14.461576 4.321643 24 C 2.461948 6.897318 8.802038 5.386833 5.530273 25 C 6.544717 1.321822 1.355953 12.146135 4.074543 26 C 3.740335 8.098958 9.915157 4.831708 6.818961 27 C 2.845652 6.720746 8.809597 4.830508 5.594130 28 C 4.879246 8.994016 10.900195 3.509626 7.926047 29 C 4.229609 7.770891 9.901473 3.507182 6.895874 30 C 5.072491 8.845790 10.892461 2.595841 7.957411 31 C 6.476251 10.006662 12.080448 1.158230 9.287919 32 H 3.328704 4.933325 5.902796 10.942380 2.140892 33 H 3.033961 2.719857 4.204302 9.480660 2.161064 34 H 3.978048 3.302457 3.914311 11.046444 2.200063 35 H 2.756351 5.350532 7.101912 9.281974 2.813279 36 H 4.035066 5.495592 6.786609 11.033727 2.770509 37 H 3.218680 6.415557 7.845645 10.092741 3.495068 38 H 3.796366 2.073422 4.173491 9.746330 1.937555 39 H 5.226140 3.561182 4.897048 11.470630 2.726183 40 H 7.584212 5.756899 5.153496 15.057481 4.716515 41 H 7.535433 5.176127 5.579378 13.935274 4.718536 42 H 6.388675 3.226355 2.156027 13.068469 3.913189 43 H 3.359388 7.341202 8.676714 7.721218 5.773025 44 H 7.283091 2.101825 2.151613 12.408182 4.913379 45 H 4.091984 8.489507 10.146253 5.636404 7.102881 46 H 2.475813 5.951526 8.104644 5.648644 4.811980 47 H 5.843273 9.952210 11.795565 3.491229 8.906711 48 H 4.865315 7.917784 10.113842 3.486213 7.230740 11 12 13 14 15 11 C 0.000000 12 C 2.542719 0.000000 13 C 2.523888 2.529711 0.000000 14 C 1.530991 3.902246 3.067344 0.000000 15 C 1.507590 2.885398 3.863134 2.490399 0.000000 16 C 3.168545 3.067623 1.393877 3.846570 4.493049 17 C 3.555604 3.657231 1.395959 3.599159 4.895128 18 C 3.671820 4.419940 5.883759 4.271533 2.216730 19 C 4.444412 4.374075 2.450079 4.863691 5.829947 20 C 4.730488 4.812882 2.437334 4.660556 6.151338 21 C 4.790679 2.527699 3.420995 5.999462 5.386035 22 C 3.914069 4.503637 6.163273 4.776525 2.434932 23 C 5.062249 5.072716 2.789207 5.176167 6.516253 24 C 4.942156 5.566814 7.025337 5.316408 3.586305 25 C 5.599657 3.474329 3.998473 6.521196 6.185851 26 C 6.159593 6.714186 8.321901 6.570092 4.719824 27 C 5.231103 5.817171 7.034288 5.375492 4.131302 28 C 7.356010 7.853575 9.429350 7.646552 5.971754 29 C 6.594555 7.099250 8.309756 6.642848 5.516662 30 C 7.540754 8.019613 9.422414 7.676113 6.302476 31 C 8.924846 9.357447 10.731911 8.988682 7.722471 32 H 1.094515 2.808598 2.643944 2.158247 2.116290 33 H 2.866401 1.092703 3.454633 4.193604 2.649427 34 H 2.715479 1.089742 2.902723 4.200018 3.016673 35 H 2.162044 4.172896 3.519887 1.090590 2.739872 36 H 2.170340 4.241707 2.700154 1.092222 3.443967 37 H 2.162003 4.696551 4.016190 1.091961 2.722789 38 H 3.226947 2.448893 2.689956 3.765964 3.749191 39 H 3.744106 3.912577 2.134358 3.595768 4.918202 40 H 5.161250 5.046906 3.426467 5.653398 6.478605 41 H 5.612433 5.731075 3.424082 5.359042 7.007114 42 H 4.930355 2.860009 3.745420 6.222418 5.512935 43 H 4.948759 5.362283 7.159534 5.824857 3.494583 44 H 6.461057 4.457422 4.785212 7.250717 7.047101 45 H 6.332313 6.885810 8.586028 6.860310 4.837366 46 H 4.590258 5.207147 6.185400 4.639685 3.734370 47 H 8.291831 8.762199 10.416136 8.613158 6.865683 48 H 7.067764 7.535286 8.562780 6.986637 6.155224 16 17 18 19 20 16 C 0.000000 17 C 2.373527 0.000000 18 C 6.633980 6.776790 0.000000 19 C 1.383966 2.789786 7.992732 0.000000 20 C 2.756446 1.392008 8.116086 2.428442 0.000000 21 C 3.385741 4.172964 6.866375 4.108414 4.787885 22 C 6.648919 7.253164 1.368302 8.005008 8.526632 23 C 2.362245 2.385877 8.622272 1.386651 1.385524 24 C 7.912599 7.758413 1.475108 9.261713 9.129919 25 C 4.515709 4.133852 7.400138 5.102928 4.756191 26 C 9.125719 9.118577 2.507481 10.488577 10.485586 27 C 8.105499 7.533479 2.485607 9.404440 8.907091 28 C 10.323692 10.115845 3.778532 11.678393 11.494704 29 C 9.430012 8.706986 3.764731 10.710962 10.068391 30 C 10.458582 9.930842 4.265978 11.778035 11.304859 31 C 11.813443 11.158006 5.703577 13.117798 12.521137 32 H 2.765460 3.850889 4.314126 3.987196 4.816403 33 H 4.127205 4.464702 3.662522 5.451091 5.716233 34 H 2.952651 4.213392 4.659738 4.240719 5.215230 35 H 4.559169 3.793205 4.075226 5.578866 4.953564 36 H 3.389681 2.976909 5.336970 4.169296 3.824249 37 H 4.578099 4.605215 4.291284 5.540183 5.558753 38 H 3.968344 2.852886 4.919114 5.018197 4.167500 39 H 3.355550 1.083545 6.561196 3.873303 2.147534 40 H 2.153570 3.872500 8.654870 1.082763 3.413951 41 H 3.839581 2.167252 8.881271 3.401098 1.083295 42 H 3.323701 4.687008 7.080435 3.984002 5.196013 43 H 7.563475 8.287685 2.213813 8.910514 9.549174 44 H 5.388656 4.651041 8.147182 5.846232 5.153803 45 H 9.246313 9.507266 2.734694 10.611820 10.848535 46 H 7.339976 6.570509 2.676125 8.594409 7.933524 47 H 11.258152 11.148297 4.654270 12.621463 12.525577 48 H 9.771451 8.793164 4.634890 10.997415 10.120475 21 22 23 24 25 21 C 0.000000 22 C 6.830983 0.000000 23 C 4.735751 8.827080 0.000000 24 C 7.934259 2.535857 9.776839 0.000000 25 C 2.092392 7.714263 5.185060 8.184251 0.000000 26 C 9.019501 3.020351 11.078819 1.401703 9.353456 27 C 8.101951 3.766877 9.728473 1.401355 8.003023 28 C 10.098334 4.402042 12.184658 2.422103 10.231640 29 C 9.285220 4.947658 10.965400 2.422573 9.008683 30 C 10.216831 5.200617 12.131986 2.790993 10.073639 31 C 11.480783 6.613884 13.410764 4.228606 11.195211 32 H 4.757585 4.228425 4.841883 5.697364 5.919911 33 H 3.245768 3.828396 6.099136 4.690252 3.887566 34 H 2.642112 4.424435 5.196276 5.950527 4.134851 35 H 6.324197 4.871793 5.710339 4.869887 6.524323 36 H 5.981962 5.797813 4.320575 6.379531 6.464121 37 H 6.868117 4.675762 5.944867 5.334835 7.539520 38 H 3.786420 5.624927 5.060906 5.625250 3.273108 39 H 4.672284 7.228002 3.371678 7.372107 4.224133 40 H 4.559407 8.518710 2.163391 9.987475 5.800604 41 H 5.625275 9.396174 2.142025 9.797321 5.268838 42 H 1.081172 6.843123 4.870469 8.261700 3.153417 43 H 7.550665 1.080061 9.796282 2.940497 8.501326 44 H 3.136829 8.569260 5.713357 8.804570 1.080537 45 H 9.162814 2.724664 11.320085 2.162441 9.718603 46 H 7.456081 4.033019 8.820866 2.147634 7.237661 47 H 10.972950 5.065035 13.177635 3.406254 11.169765 48 H 9.615145 5.890026 11.120489 3.407212 9.112671 26 27 28 29 30 26 C 0.000000 27 C 2.417476 0.000000 28 C 1.385782 2.792007 0.000000 29 C 2.792353 1.386591 2.430121 0.000000 30 C 2.407286 2.406927 1.400542 1.399465 0.000000 31 C 3.720984 3.721055 2.455163 2.454536 1.437613 32 H 6.803233 6.156732 8.074600 7.535695 8.392688 33 H 5.794948 4.961494 6.891601 6.204989 7.066023 34 H 6.981467 6.419244 8.213978 7.740617 8.546524 35 H 6.187412 4.675821 7.130177 5.859519 6.987729 36 H 7.652068 6.360516 8.712169 7.596854 8.686279 37 H 6.460709 5.546958 7.556857 6.787887 7.697493 38 H 6.966755 5.268159 7.830618 6.359550 7.564912 39 H 8.762901 6.967840 9.652486 8.049700 9.334183 40 H 11.155490 10.237253 12.393513 11.570398 12.581799 41 H 11.177870 9.444493 12.113871 10.527453 11.816855 42 H 9.275471 8.592159 10.433602 9.829487 10.683489 43 H 2.913241 4.303301 4.243226 5.300696 5.273142 44 H 9.981575 8.479866 10.760340 9.378114 10.482937 45 H 1.084339 3.404931 2.133698 3.876570 3.385875 46 H 3.395564 1.083376 3.875312 2.147258 3.393141 47 H 2.148787 3.876058 1.084082 3.411033 2.158017 48 H 3.876539 2.150387 3.410918 1.084212 2.156503 31 32 33 34 35 31 C 0.000000 32 H 9.802029 0.000000 33 H 8.390301 3.340857 0.000000 34 H 9.925201 2.560760 1.782212 0.000000 35 H 8.236862 3.061952 4.271304 4.695737 0.000000 36 H 9.971710 2.502167 4.751814 4.523851 1.777088 37 H 9.010675 2.486287 4.914681 4.825168 1.774672 38 H 8.745888 4.038822 2.556400 3.506946 3.451670 39 H 10.492701 4.306901 4.505026 4.671645 3.467401 40 H 13.947940 4.520897 6.131468 4.708428 6.463035 41 H 12.969553 5.791470 6.568420 6.221595 5.507295 42 H 11.993875 4.662234 3.636252 2.533435 6.705323 43 H 6.614520 5.164181 4.644847 5.186665 5.934224 44 H 11.517518 6.861136 4.776876 5.186656 7.141710 45 H 4.586646 6.821105 6.004636 6.986020 6.639150 46 H 4.598861 5.600670 4.453488 5.921380 3.841537 47 H 2.675109 8.948247 7.788335 9.053749 8.142980 48 H 2.673511 8.073843 6.686512 8.281157 6.091090 36 37 38 39 40 36 H 0.000000 37 H 1.773463 0.000000 38 H 3.964143 4.800722 0.000000 39 H 3.113935 4.651565 2.388344 0.000000 40 H 4.986608 6.206623 5.994493 4.956001 0.000000 41 H 4.482970 6.251623 4.725285 2.500524 4.298481 42 H 6.201087 6.979018 4.595006 5.342025 4.197154 43 H 6.841596 5.652074 6.604422 8.282746 9.357628 44 H 7.151926 8.303540 3.790931 4.583260 6.571961 45 H 7.947751 6.655401 7.487208 9.263870 11.190638 46 H 5.549947 4.964524 4.344108 5.947418 9.479351 47 H 9.690220 8.459440 8.865708 10.711477 13.299076 48 H 7.855943 7.215595 6.450886 8.030356 11.913650 41 42 43 44 45 41 H 0.000000 42 H 6.119840 0.000000 43 H 10.437675 7.493201 0.000000 44 H 5.464911 4.170051 9.360114 0.000000 45 H 11.612175 9.296366 2.264771 10.425555 0.000000 46 H 8.424795 8.015649 4.774721 7.681689 4.296693 47 H 13.165952 11.260541 4.698339 11.709535 2.460376 48 H 10.475395 10.250924 6.320528 9.367900 4.960724 46 47 48 46 H 0.000000 47 H 4.959379 0.000000 48 H 2.482945 4.304063 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910086 0.0616366 0.0597092 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5509754163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-995.chk" B after Tr= -0.001899 -0.002636 -0.000236 Rot= 1.000000 -0.000094 0.000127 -0.000009 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 3610 847. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1537 405. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88239908 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000269452 0.000056584 -0.000036023 2 9 0.000406510 0.000125380 0.000154438 3 9 0.000260373 0.000019754 0.000100157 4 8 -0.000026595 0.000504572 0.000063244 5 7 0.000253648 0.000245794 -0.000156050 6 7 0.000059156 -0.000030989 0.000372258 7 7 0.000485000 -0.000451481 0.000000222 8 7 0.000071234 -0.000334241 0.000032897 9 7 -0.000326373 -0.000130578 0.000246876 10 6 0.000056803 -0.000232290 -0.000010619 11 6 0.000053328 0.000193793 -0.000429408 12 6 -0.000478099 0.000259120 -0.000122645 13 6 -0.000005540 -0.000121034 -0.000263505 14 6 0.000046735 0.000090262 0.000003652 15 6 0.000404593 -0.000110132 -0.000083664 16 6 0.000042051 -0.000024422 -0.000201485 17 6 0.000156883 -0.000142688 0.000279223 18 6 -0.000230313 0.000181206 -0.000308180 19 6 0.000033799 0.000025055 -0.000163647 20 6 -0.000077507 -0.000079380 0.000141439 21 6 -0.000015696 0.000731319 -0.000184267 22 6 0.000138009 -0.000125658 0.000085256 23 6 -0.000330686 0.000008807 -0.000180181 24 6 0.000115424 0.000033252 -0.000146048 25 6 -0.000226416 -0.000264106 0.000425452 26 6 -0.000145246 0.000140012 -0.000371120 27 6 -0.000152970 -0.000141181 0.000368961 28 6 -0.000337893 0.000053209 -0.000290267 29 6 0.000204132 -0.000115165 0.000471744 30 6 0.000110227 -0.000037812 0.000121804 31 6 0.000538678 0.000232621 -0.000425793 32 1 -0.000207973 -0.000080070 0.000189208 33 1 0.000062760 -0.000192906 -0.000022768 34 1 -0.000142348 -0.000113381 0.000167355 35 1 -0.000013446 0.000072784 0.000143924 36 1 -0.000164416 0.000060389 -0.000014846 37 1 0.000029283 -0.000043302 0.000004075 38 1 -0.000215807 -0.000203597 0.000026436 39 1 0.000115267 -0.000008272 0.000039424 40 1 0.000026086 0.000021694 -0.000065574 41 1 -0.000017054 0.000006649 0.000088701 42 1 -0.000138680 0.000001290 -0.000051887 43 1 -0.000049157 0.000015449 -0.000099932 44 1 -0.000010112 0.000004653 0.000062040 45 1 -0.000052803 -0.000073042 0.000073438 46 1 -0.000206414 -0.000072540 0.000052624 47 1 0.000073572 0.000046426 -0.000125410 48 1 0.000097444 -0.000001806 0.000038470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731319 RMS 0.000202666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673421 RMS 0.000178837 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.74D-05 DEPred=-1.01D-04 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2616D-01 Trust test= 6.64D-01 RLast= 1.09D-01 DXMaxT set to 3.26D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00242 0.00341 0.00483 0.00681 0.00855 Eigenvalues --- 0.01007 0.01098 0.01251 0.01426 0.01499 Eigenvalues --- 0.01577 0.01657 0.01706 0.01729 0.01788 Eigenvalues --- 0.01998 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02172 0.02183 0.02185 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02326 0.02389 0.02495 Eigenvalues --- 0.02564 0.02568 0.02669 0.03932 0.04578 Eigenvalues --- 0.04813 0.05185 0.05442 0.05644 0.05706 Eigenvalues --- 0.05784 0.06492 0.07277 0.09160 0.12624 Eigenvalues --- 0.13727 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 0.16162 0.16805 Eigenvalues --- 0.17104 0.18108 0.19639 0.21606 0.22040 Eigenvalues --- 0.22275 0.22500 0.23264 0.23631 0.23824 Eigenvalues --- 0.24012 0.24265 0.24654 0.24840 0.24911 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25447 Eigenvalues --- 0.26113 0.27178 0.28120 0.29179 0.29579 Eigenvalues --- 0.29725 0.31741 0.32250 0.32931 0.34348 Eigenvalues --- 0.34454 0.34561 0.34585 0.34811 0.35189 Eigenvalues --- 0.35370 0.35439 0.35467 0.35482 0.35536 Eigenvalues --- 0.35621 0.35694 0.35724 0.35848 0.35996 Eigenvalues --- 0.36068 0.38312 0.39839 0.41892 0.42482 Eigenvalues --- 0.43009 0.43372 0.44934 0.45700 0.46168 Eigenvalues --- 0.46579 0.46734 0.47358 0.47511 0.47676 Eigenvalues --- 0.47870 0.48147 0.48222 0.49511 0.51908 Eigenvalues --- 0.52744 0.53390 0.54998 0.56794 0.59584 Eigenvalues --- 0.61493 0.65187 1.29560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.27579591D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35030 0.40995 0.24019 -0.00043 Iteration 1 RMS(Cart)= 0.02138291 RMS(Int)= 0.00012116 Iteration 2 RMS(Cart)= 0.00026752 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29703 -0.00010 0.00096 -0.00165 -0.00068 3.29635 R2 3.24052 0.00020 0.00061 -0.00061 0.00000 3.24052 R3 2.55332 0.00025 0.00055 -0.00061 -0.00006 2.55326 R4 2.53370 -0.00028 -0.00082 0.00102 0.00020 2.53390 R5 2.65997 -0.00009 -0.00005 -0.00013 -0.00018 2.65979 R6 1.83936 -0.00015 -0.00004 -0.00005 -0.00009 1.83927 R7 2.54963 -0.00043 0.00058 -0.00130 -0.00072 2.54891 R8 2.74205 -0.00031 -0.00069 0.00075 0.00006 2.74211 R9 2.53458 0.00016 0.00021 -0.00013 0.00008 2.53467 R10 2.45041 -0.00037 -0.00060 0.00062 0.00002 2.45043 R11 2.61011 -0.00048 0.00023 -0.00089 -0.00066 2.60944 R12 2.49788 0.00013 -0.00018 0.00042 0.00024 2.49812 R13 2.50075 -0.00057 -0.00022 -0.00019 -0.00041 2.50034 R14 2.56238 -0.00023 0.00014 -0.00050 -0.00035 2.56202 R15 2.18874 -0.00042 -0.00007 -0.00006 -0.00013 2.18861 R16 2.94022 -0.00034 0.00157 -0.00317 -0.00160 2.93862 R17 2.92465 0.00001 0.00033 -0.00037 -0.00004 2.92461 R18 2.89589 -0.00055 -0.00040 -0.00014 -0.00054 2.89535 R19 2.89315 -0.00023 0.00025 -0.00081 -0.00056 2.89260 R20 2.84893 -0.00005 0.00025 -0.00050 -0.00025 2.84868 R21 2.06833 0.00029 0.00011 0.00032 0.00043 2.06876 R22 2.06491 0.00000 0.00004 -0.00006 -0.00002 2.06489 R23 2.05931 0.00023 0.00014 -0.00003 0.00011 2.05943 R24 2.63405 -0.00051 -0.00065 0.00060 -0.00005 2.63400 R25 2.63798 -0.00045 0.00020 -0.00082 -0.00062 2.63736 R26 2.06092 -0.00008 -0.00020 0.00020 -0.00000 2.06092 R27 2.06400 0.00014 0.00006 0.00011 0.00017 2.06417 R28 2.06351 0.00005 -0.00004 0.00014 0.00010 2.06361 R29 2.61532 0.00000 -0.00023 0.00037 0.00014 2.61546 R30 2.63051 0.00011 -0.00019 0.00040 0.00021 2.63072 R31 2.04760 0.00005 0.00001 0.00008 0.00009 2.04769 R32 2.58572 0.00007 -0.00025 0.00048 0.00023 2.58595 R33 2.78755 -0.00010 0.00023 -0.00052 -0.00029 2.78726 R34 2.62039 -0.00005 0.00035 -0.00061 -0.00026 2.62013 R35 2.04613 -0.00007 0.00004 -0.00017 -0.00012 2.04600 R36 2.61826 -0.00008 0.00033 -0.00062 -0.00029 2.61797 R37 2.04713 -0.00008 0.00010 -0.00027 -0.00017 2.04696 R38 2.04312 -0.00000 0.00012 -0.00020 -0.00008 2.04304 R39 2.04102 -0.00011 0.00007 -0.00027 -0.00020 2.04082 R40 2.64883 -0.00030 -0.00015 -0.00011 -0.00026 2.64858 R41 2.64818 -0.00055 0.00049 -0.00139 -0.00091 2.64727 R42 2.04192 -0.00004 0.00014 -0.00029 -0.00014 2.04177 R43 2.61875 0.00008 -0.00022 0.00042 0.00021 2.61896 R44 2.04910 0.00010 0.00013 -0.00007 0.00006 2.04917 R45 2.62028 0.00023 -0.00028 0.00070 0.00041 2.62069 R46 2.04728 0.00014 -0.00010 0.00037 0.00027 2.04755 R47 2.64664 -0.00037 0.00023 -0.00079 -0.00056 2.64609 R48 2.04862 -0.00001 0.00009 -0.00015 -0.00006 2.04855 R49 2.64461 -0.00025 0.00003 -0.00032 -0.00029 2.64432 R50 2.04886 -0.00003 0.00015 -0.00029 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Maximum Force 0.000673 0.000002 NO RMS Force 0.000179 0.000001 NO Maximum Displacement 0.167959 0.000006 NO RMS Displacement 0.021418 0.000004 NO Predicted change in Energy=-3.155297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756560 -1.561067 2.609813 2 9 0 -3.555549 -0.945946 1.743076 3 9 0 -6.948650 -0.985339 -1.478019 4 8 0 -0.790615 0.296579 -1.224332 5 7 0 -2.189791 2.005275 0.776005 6 7 0 1.566109 -1.037248 0.236586 7 7 0 -1.967070 2.737710 -0.334519 8 7 0 -3.801507 3.483134 0.744551 9 7 0 8.692381 0.799074 -1.722255 10 6 0 -1.510936 -0.187821 -0.116382 11 6 0 -0.869914 -1.545128 0.289812 12 6 0 -1.386643 0.827144 1.045331 13 6 0 -2.982102 -0.404436 -0.485495 14 6 0 -0.785372 -2.497829 -0.905279 15 6 0 0.496477 -1.354634 0.897357 16 6 0 -3.937771 -0.777306 0.458160 17 6 0 -3.430771 -0.235335 -1.796175 18 6 0 2.665972 -0.934165 1.065107 19 6 0 -5.274407 -0.978868 0.160930 20 6 0 -4.763858 -0.427695 -2.148124 21 6 0 -3.291717 2.451250 1.397227 22 6 0 2.413556 -1.179635 2.387458 23 6 0 -5.660226 -0.796420 -1.158267 24 6 0 3.970201 -0.570656 0.480011 25 6 0 -2.957336 3.613059 -0.308346 26 6 0 5.154743 -0.668647 1.222741 27 6 0 4.030337 -0.118494 -0.844522 28 6 0 6.371968 -0.314845 0.662485 29 6 0 5.242805 0.236374 -1.416562 30 6 0 6.416749 0.139626 -0.661201 31 6 0 7.677103 0.505076 -1.248849 32 1 0 -1.520142 -1.978429 1.056569 33 1 0 -0.340035 1.128422 1.133784 34 1 0 -1.725191 0.406190 1.991825 35 1 0 -0.129219 -2.079522 -1.669392 36 1 0 -1.775725 -2.659789 -1.336687 37 1 0 -0.383317 -3.461323 -0.585085 38 1 0 -1.031386 1.232203 -1.342414 39 1 0 -2.708782 0.046189 -2.553568 40 1 0 -5.981958 -1.264526 0.929048 41 1 0 -5.108386 -0.297491 -3.166792 42 1 0 -3.668396 2.004310 2.306732 43 1 0 3.092410 -1.150142 3.226860 44 1 0 -3.067155 4.369014 -1.072458 45 1 0 5.132602 -1.034916 2.243143 46 1 0 3.113774 -0.046494 -1.417879 47 1 0 7.286052 -0.394025 1.239842 48 1 0 5.285726 0.588358 -2.441073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441159 0.000000 3 F 8.741401 4.678690 0.000000 4 O 4.532688 4.241961 6.295161 0.000000 5 N 4.976206 3.392672 6.055669 2.979712 0.000000 6 N 2.561632 5.339403 8.685832 3.076934 4.863610 7 N 5.879348 4.517630 6.323355 2.852180 1.348826 8 N 7.049762 4.546900 5.900134 4.805841 2.186935 9 N 9.344213 12.847778 15.744384 9.509345 11.230222 10 C 3.802562 2.865795 5.662051 1.407500 2.463102 11 C 2.833386 3.111853 6.355283 2.385541 3.818877 12 C 3.569940 2.887013 6.370895 2.405851 1.451060 13 C 4.989621 2.364023 4.129898 2.416591 2.832992 14 C 3.951069 4.134731 6.371943 2.812568 5.007699 15 C 1.744351 4.159468 7.823599 2.980717 4.303457 16 C 5.223087 1.351126 3.585729 3.726741 3.301397 17 C 6.221257 3.612040 3.610983 2.753245 3.629941 18 C 2.534753 6.258362 9.945404 4.324841 5.683513 19 C 6.535177 2.336395 2.342923 4.863137 4.335698 20 C 7.375467 4.107314 2.352301 4.143021 4.593005 21 C 5.827315 3.424932 5.783627 4.215529 1.341287 22 C 1.714808 6.008332 10.130675 5.048856 5.825052 23 C 7.480525 3.587452 1.340883 4.991205 4.861566 24 C 3.980510 7.640228 11.100773 5.130522 6.683452 25 C 7.005730 5.034949 6.200320 4.066048 2.085645 26 C 4.697275 8.730225 12.405101 6.501317 7.828896 27 C 4.973033 8.057667 11.031359 4.853671 6.769526 28 C 6.072722 10.006075 13.508152 7.432127 8.871277 29 C 6.290379 9.422962 12.252670 6.036782 7.948574 30 C 6.754971 10.315316 13.437508 7.231034 8.922934 31 C 8.188537 11.714502 14.703282 8.470321 10.183626 32 H 2.787495 2.383316 6.072814 3.303086 4.049326 33 H 3.257995 3.874760 7.413723 2.540806 2.078094 34 H 3.226624 2.289182 6.423448 3.350986 2.061830 35 H 4.400567 4.966857 6.909306 2.506268 5.187629 36 H 4.816069 3.948414 5.439017 3.118201 5.137874 37 H 3.888144 4.670172 7.073290 3.833582 5.916046 38 H 5.159380 4.542684 6.320593 0.973297 2.535201 39 H 6.422800 4.490266 4.494145 2.347110 3.897874 40 H 6.951297 2.579068 2.608910 5.833020 5.009545 41 H 8.328468 5.190240 2.590687 4.771710 5.419093 42 H 5.690695 3.005737 5.832873 4.864810 2.128238 43 H 2.450674 6.814593 11.089902 6.081447 6.623065 44 H 7.959006 6.034447 6.625675 4.668022 3.126315 45 H 4.422785 8.702985 12.641446 6.991478 8.063045 46 H 4.906393 7.435087 10.106306 3.924209 6.095136 47 H 6.772966 10.867298 14.503902 8.472405 9.785877 48 H 7.116517 9.900976 12.372710 6.203831 8.260787 6 7 8 9 10 6 N 0.000000 7 N 5.201905 0.000000 8 N 7.035850 2.255041 0.000000 9 N 7.615306 10.922821 13.014859 0.000000 10 C 3.211591 2.968901 4.411784 10.375956 0.000000 11 C 2.488972 4.465002 5.838189 10.048939 1.555052 12 C 3.584518 2.427168 3.602266 10.452131 1.547637 13 C 4.648448 3.305474 4.159043 11.801337 1.532154 14 C 2.994431 5.397503 6.898618 10.068010 2.546554 15 C 1.296713 4.932936 6.473022 8.869818 2.533540 16 C 5.514469 4.106987 4.272229 12.913556 2.562640 17 C 5.453805 3.621857 4.518822 12.167427 2.551417 18 C 1.380858 6.075088 7.838595 6.862296 4.404486 19 C 6.841183 4.999690 4.734925 14.204880 3.855693 20 C 6.791677 4.596844 4.958657 13.518753 3.842788 21 C 6.092223 2.199021 1.323123 12.493176 3.525180 22 C 2.316180 6.476468 7.941509 7.760713 4.759680 23 C 7.363663 5.177648 5.038863 14.452025 4.321172 24 C 2.461021 6.845432 8.769415 5.387496 5.526763 25 C 6.510289 1.321949 1.355765 12.067873 4.071316 26 C 3.739875 8.046649 9.883338 4.831365 6.815844 27 C 2.843470 6.662349 8.765538 4.831874 5.589337 28 C 4.878476 8.935975 10.859602 3.508863 7.922306 29 C 4.227659 7.707775 9.849438 3.508512 6.890821 30 C 5.071466 8.783234 10.842876 2.595998 7.953128 31 C 6.475302 9.941365 12.025014 1.158161 9.283461 32 H 3.329135 4.937291 5.927112 10.942212 2.140602 33 H 3.021336 2.719001 4.204517 9.478922 2.160190 34 H 3.999629 3.302479 3.915911 11.066822 2.200748 35 H 2.755581 5.325909 7.089145 9.279533 2.810607 36 H 4.034314 5.493082 6.794914 11.031484 2.769456 37 H 3.217382 6.403051 7.853499 10.090214 3.493855 38 H 3.793498 2.039094 4.134693 9.740817 1.936386 39 H 5.218571 3.566314 4.887149 11.456196 2.725705 40 H 7.583170 5.808082 5.227684 15.054038 4.716170 41 H 7.528553 5.205965 5.594610 13.919422 4.717910 42 H 6.398173 3.226235 2.155237 13.056574 3.915553 43 H 3.359178 7.307335 8.669210 7.723526 5.770106 44 H 7.239364 2.101403 2.150716 12.306640 4.909240 45 H 4.092206 8.442890 10.123086 5.635595 7.100812 46 H 2.472674 5.894102 8.059497 5.650529 4.806434 47 H 5.842774 9.894779 11.756345 3.489307 8.903306 48 H 4.862922 7.852409 10.055135 3.488036 7.225043 11 12 13 14 15 11 C 0.000000 12 C 2.542733 0.000000 13 C 2.522621 2.530949 0.000000 14 C 1.530696 3.901519 3.063353 0.000000 15 C 1.507455 2.885860 3.862080 2.489885 0.000000 16 C 3.166961 3.070388 1.393851 3.841456 4.493190 17 C 3.553152 3.658070 1.395629 3.593147 4.891954 18 C 3.671082 4.418856 5.880962 4.270742 2.216223 19 C 4.442614 4.377048 2.450000 4.857518 5.829804 20 C 4.728107 4.814391 2.437116 4.653866 6.148601 21 C 4.802347 2.528015 3.434450 6.006387 5.393054 22 C 3.913423 4.502220 6.161811 4.776285 2.434383 23 C 5.060098 5.074970 2.789019 5.169429 6.514766 24 C 4.940900 5.564999 7.020993 5.314932 3.585466 25 C 5.596608 3.472872 4.021474 6.512811 6.169320 26 C 6.159146 6.712571 8.318421 6.569577 4.719736 27 C 5.228236 5.814589 7.027443 5.371776 4.129207 28 C 7.355089 7.851544 9.424675 7.645313 5.971409 29 C 6.591722 7.096443 8.302205 6.638990 5.514813 30 C 7.539117 8.017348 9.416224 7.673740 6.301710 31 C 8.923134 9.355132 10.725137 8.986043 7.721795 32 H 1.094743 2.808770 2.644380 2.158358 2.116889 33 H 2.853232 1.092694 3.457200 4.183993 2.630820 34 H 2.726901 1.089802 2.893795 4.208301 3.038778 35 H 2.161640 4.171276 3.513754 1.090590 2.739554 36 H 2.169900 4.240766 2.695643 1.092311 3.443441 37 H 2.161949 4.696367 4.013497 1.092014 2.722096 38 H 3.225494 2.447776 2.686669 3.763609 3.747355 39 H 3.741462 3.912801 2.134172 3.590040 4.913743 40 H 5.159491 5.050299 3.426343 5.647149 6.479138 41 H 5.609755 5.732203 3.423722 5.352044 7.003523 42 H 4.949543 2.860638 3.750945 6.236834 5.533083 43 H 4.947957 5.360097 7.158027 5.824777 3.493891 44 H 6.454512 4.455782 4.810154 7.237956 7.024228 45 H 6.332931 6.884953 8.584369 6.861129 4.838080 46 H 4.586054 5.204268 6.177149 4.634128 3.731192 47 H 8.291404 8.760407 10.412103 8.612516 6.865741 48 H 7.064093 7.532101 8.553765 6.981507 6.152824 16 17 18 19 20 16 C 0.000000 17 C 2.373354 0.000000 18 C 6.633431 6.770935 0.000000 19 C 1.384040 2.789641 7.991817 0.000000 20 C 2.756331 1.392118 8.110717 2.428206 0.000000 21 C 3.423859 4.175511 6.860422 4.150325 4.798441 22 C 6.650070 7.249183 1.368423 8.006404 8.523626 23 C 2.362213 2.385837 8.619045 1.386515 1.385371 24 C 7.910703 7.750345 1.474955 9.259116 9.122024 25 C 4.563342 4.153060 7.361060 5.164768 4.793328 26 C 9.125252 9.111129 2.507854 10.487652 10.478523 27 C 8.100726 7.522461 2.484651 9.398374 8.895664 28 C 10.322129 10.106681 3.778898 11.676066 11.485594 29 C 9.424707 8.694684 3.764161 10.704066 10.055320 30 C 10.455134 9.919799 4.266322 11.773277 11.293307 31 C 11.809475 11.145970 5.704143 13.112253 12.508249 32 H 2.765090 3.850588 4.314407 3.986953 4.816278 33 H 4.126981 4.471816 3.646239 5.452994 5.723865 34 H 2.940800 4.203510 4.683767 4.226995 5.202695 35 H 4.552726 3.783827 4.074606 5.570860 4.943440 36 H 3.382257 2.971243 5.336203 4.160424 3.817016 37 H 4.574544 4.600077 4.290433 5.535511 5.552939 38 H 3.965763 2.848968 4.915258 5.015188 4.163626 39 H 3.355453 1.083590 6.553157 3.873200 2.147624 40 H 2.153559 3.872290 8.655306 1.082697 3.413655 41 H 3.839379 2.167221 8.874399 3.400819 1.083206 42 H 3.350697 4.680419 7.092283 4.010373 5.192343 43 H 7.564930 8.283697 2.213972 8.912513 9.546378 44 H 5.439244 4.675041 8.097014 5.915492 5.200411 45 H 9.247930 9.501936 2.735359 10.613415 10.843979 46 H 7.333342 6.558189 2.674641 8.586241 7.920585 47 H 11.257538 11.139698 4.654829 12.620270 12.517180 48 H 9.764399 8.779048 4.634057 10.988313 10.105064 21 22 23 24 25 21 C 0.000000 22 C 6.834766 0.000000 23 C 4.763166 8.826380 0.000000 24 C 7.918880 2.536208 9.771390 0.000000 25 C 2.090595 7.686596 5.241325 8.131159 0.000000 26 C 9.005937 3.021884 11.074705 1.401567 9.299628 27 C 8.077220 3.766390 9.719312 1.400876 7.939744 28 C 10.078587 4.403682 12.178700 2.422234 10.168916 29 C 9.255330 4.947757 10.954883 2.422355 8.937139 30 C 10.189949 5.201954 12.123390 2.791498 10.003136 31 C 11.450080 6.615581 13.400987 4.229336 11.119146 32 H 4.782948 4.228868 4.841791 5.697202 5.932391 33 H 3.245259 3.805403 6.104339 4.678934 3.886313 34 H 2.643827 4.449786 5.182070 5.973048 4.134365 35 H 6.319292 4.871708 5.700846 4.868455 6.500475 36 H 5.991264 5.797430 4.311998 6.378130 6.465471 37 H 6.880907 4.675961 5.939362 5.333245 7.533196 38 H 3.755104 5.621080 5.057212 5.620268 3.232190 39 H 4.661857 7.221823 3.371629 7.361516 4.222008 40 H 4.611245 8.521668 2.163219 9.986419 5.871142 41 H 5.629043 9.391884 2.141875 9.787468 5.300011 42 H 1.081129 6.865433 4.880338 8.265321 3.151557 43 H 7.554777 1.079957 9.796076 2.941343 8.472614 44 H 3.134898 8.532099 5.780406 8.736984 1.080460 45 H 9.156314 2.726716 11.318640 2.162255 9.672687 46 H 7.429257 4.031737 8.809817 2.147138 7.175080 47 H 10.954888 5.067092 13.172660 3.406378 11.107683 48 H 9.579950 5.889811 11.107523 3.406854 9.035785 26 27 28 29 30 26 C 0.000000 27 C 2.416720 0.000000 28 C 1.385892 2.791569 0.000000 29 C 2.791548 1.386809 2.429257 0.000000 30 C 2.407323 2.407322 1.400248 1.399313 0.000000 31 C 3.721382 3.721724 2.455371 2.454820 1.437837 32 H 6.804207 6.154780 8.075160 7.533868 8.392326 33 H 5.781865 4.956676 6.881578 6.202266 7.060724 34 H 7.005731 6.437877 8.237173 7.758795 8.567427 35 H 6.186700 4.672039 7.128616 5.855419 6.985039 36 H 7.651583 6.356946 8.710933 7.593017 8.683873 37 H 6.460448 5.542756 7.555833 6.783624 7.695032 38 H 6.961426 5.262444 7.824488 6.353160 7.558604 39 H 8.752516 6.954400 9.640194 8.034717 9.320145 40 H 11.156498 10.232545 12.393241 11.565028 12.578890 41 H 11.168598 9.430866 12.102156 10.511682 11.802449 42 H 9.282646 8.585288 10.435081 9.818248 10.676883 43 H 2.915741 4.303504 4.246085 5.301697 5.275580 44 H 9.911891 8.400242 10.679213 9.287225 10.392368 45 H 1.084372 3.404188 2.133778 3.875792 3.385823 46 H 3.394924 1.083517 3.875016 2.147740 3.393648 47 H 2.148997 3.875587 1.084049 3.410095 2.157414 48 H 3.875662 2.150493 3.409952 1.084139 2.156042 31 32 33 34 35 31 C 0.000000 32 H 9.801636 0.000000 33 H 8.386895 3.324325 0.000000 34 H 9.945597 2.569661 1.782277 0.000000 35 H 8.233813 3.061985 4.265342 4.704296 0.000000 36 H 9.968955 2.501450 4.744995 4.525680 1.777185 37 H 9.007956 2.487242 4.901239 4.837225 1.774728 38 H 8.739294 4.037594 2.572993 3.504399 3.447948 39 H 10.477570 4.306394 4.514283 4.664509 3.457537 40 H 13.944342 4.520367 6.131835 4.694768 6.455282 41 H 12.953430 5.791185 6.577640 6.209066 5.496358 42 H 11.983748 4.694690 3.636066 2.535586 6.709174 43 H 6.617486 5.164481 4.621093 5.211215 5.934301 44 H 11.419292 6.871393 4.775576 5.186007 7.111358 45 H 4.586946 6.823282 5.988361 7.012081 6.639721 46 H 4.599649 5.597182 4.451989 5.936884 3.835814 47 H 2.674862 8.949468 7.777294 9.077904 8.141915 48 H 2.673391 8.071043 6.687335 8.296790 6.085615 36 37 38 39 40 36 H 0.000000 37 H 1.773743 0.000000 38 H 3.962535 4.798201 0.000000 39 H 3.110260 4.646004 2.384781 0.000000 40 H 4.977219 6.201879 5.991774 4.955832 0.000000 41 H 4.476199 6.245104 4.721255 2.500452 4.298161 42 H 6.213737 7.001964 4.567957 5.327064 4.235076 43 H 6.841326 5.652712 6.599964 8.276375 9.361473 44 H 7.151341 8.291845 3.749242 4.583549 6.651230 45 H 7.948610 6.656702 7.482700 9.255514 11.194329 46 H 5.544647 4.958250 4.338561 5.933004 9.472276 47 H 9.689582 8.459190 8.859596 10.699554 13.300167 48 H 7.850747 7.209900 6.444183 8.013661 11.905948 41 42 43 44 45 41 H 0.000000 42 H 6.109936 0.000000 43 H 10.433544 7.517027 0.000000 44 H 5.507188 4.168001 9.321237 0.000000 45 H 11.605560 9.311203 2.267897 10.364926 0.000000 46 H 8.409852 8.004771 4.774107 7.603941 4.296013 47 H 13.154841 11.264555 4.701764 11.628507 2.460630 48 H 10.457005 10.233419 6.321272 9.270226 4.959874 46 47 48 46 H 0.000000 47 H 4.959049 0.000000 48 H 2.483413 4.302966 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889392 0.0618518 0.0598094 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3439360058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-995.chk" B after Tr= 0.001309 -0.001423 -0.000547 Rot= 1.000000 0.000034 -0.000051 -0.000133 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 3.55D-15 for 3519. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2346 2261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3519. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 820 243. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88241097 A.U. after 10 cycles NFock= 10 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 -0.000172089 -0.000023515 0.000006232 2 9 0.000254277 0.000042619 0.000105636 3 9 0.000333699 0.000068581 0.000112051 4 8 -0.000042432 -0.000149539 0.000041705 5 7 -0.000027484 -0.000704731 0.000275245 6 7 -0.000150426 -0.000207809 0.000376120 7 7 -0.000496540 0.000505312 0.000300926 8 7 0.000719543 -0.000449573 -0.000280480 9 7 -0.000243250 -0.000050106 0.000104358 10 6 0.000189570 0.000065008 -0.000305353 11 6 0.000048321 -0.000059682 -0.000024228 12 6 -0.000125562 0.000121383 -0.000054502 13 6 0.000012468 0.000051884 0.000106443 14 6 -0.000012189 -0.000086050 -0.000114717 15 6 0.000227836 -0.000081970 -0.000170890 16 6 -0.000042139 0.000117359 -0.000056511 17 6 -0.000046944 0.000029612 -0.000013280 18 6 -0.000089416 0.000190264 -0.000015987 19 6 0.000168440 0.000026186 -0.000006266 20 6 0.000077273 -0.000047459 0.000096774 21 6 -0.000075249 0.000136830 0.000195340 22 6 0.000183148 -0.000035113 0.000009113 23 6 -0.000491538 -0.000089749 -0.000234409 24 6 0.000175852 -0.000058248 0.000025960 25 6 -0.000387130 0.000589653 -0.000430350 26 6 0.000009800 0.000107723 -0.000218718 27 6 -0.000030900 0.000044946 -0.000104832 28 6 -0.000298768 -0.000034524 -0.000019880 29 6 0.000006684 -0.000116125 0.000352424 30 6 0.000065383 0.000058221 -0.000132020 31 6 0.000357682 0.000071979 -0.000125804 32 1 -0.000049074 -0.000071979 0.000115284 33 1 0.000010627 -0.000048232 -0.000052544 34 1 -0.000142079 -0.000094179 0.000064208 35 1 -0.000021844 0.000052960 0.000148312 36 1 -0.000075616 0.000012311 -0.000016416 37 1 -0.000007692 -0.000017833 -0.000002605 38 1 0.000159912 0.000187489 -0.000128480 39 1 0.000079889 -0.000005348 0.000055977 40 1 -0.000006975 0.000006342 -0.000033172 41 1 -0.000040631 0.000001458 0.000029524 42 1 -0.000021775 -0.000053798 0.000047386 43 1 0.000043611 0.000001986 -0.000065694 44 1 -0.000012342 0.000051397 -0.000031177 45 1 -0.000047418 -0.000053981 0.000075659 46 1 -0.000087135 -0.000045389 0.000065324 47 1 0.000062915 0.000024217 -0.000051944 48 1 0.000057705 0.000019210 -0.000019741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719543 RMS 0.000181520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693561 RMS 0.000152299 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.19D-05 DEPred=-3.16D-05 R= 3.77D-01 Trust test= 3.77D-01 RLast= 7.60D-02 DXMaxT set to 3.26D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00261 0.00363 0.00621 0.00678 0.00892 Eigenvalues --- 0.00997 0.01098 0.01251 0.01468 0.01526 Eigenvalues --- 0.01580 0.01673 0.01722 0.01736 0.01787 Eigenvalues --- 0.02001 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02165 0.02183 0.02185 0.02194 0.02203 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02273 0.02286 0.02324 0.02395 0.02494 Eigenvalues --- 0.02560 0.02567 0.02677 0.03943 0.04749 Eigenvalues --- 0.04990 0.05440 0.05631 0.05645 0.05709 Eigenvalues --- 0.05880 0.06608 0.07267 0.09193 0.12661 Eigenvalues --- 0.14468 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16026 0.16135 0.16854 Eigenvalues --- 0.17030 0.18167 0.20013 0.21752 0.22042 Eigenvalues --- 0.22301 0.22575 0.23099 0.23583 0.23810 Eigenvalues --- 0.23969 0.24140 0.24742 0.24848 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25077 0.25328 Eigenvalues --- 0.26544 0.27985 0.28780 0.29196 0.29528 Eigenvalues --- 0.29946 0.31726 0.32856 0.33982 0.34320 Eigenvalues --- 0.34458 0.34567 0.34586 0.34891 0.35155 Eigenvalues --- 0.35372 0.35454 0.35481 0.35507 0.35546 Eigenvalues --- 0.35611 0.35695 0.35829 0.35950 0.36043 Eigenvalues --- 0.36848 0.38502 0.39761 0.41876 0.42501 Eigenvalues --- 0.42995 0.43561 0.44864 0.45770 0.45916 Eigenvalues --- 0.46562 0.46839 0.47366 0.47508 0.47644 Eigenvalues --- 0.47903 0.48161 0.48217 0.49275 0.52603 Eigenvalues --- 0.53019 0.53434 0.54766 0.56854 0.59722 Eigenvalues --- 0.61846 0.65454 1.29577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.91006694D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36113 0.42930 0.19749 0.05137 -0.03929 Iteration 1 RMS(Cart)= 0.01365481 RMS(Int)= 0.00002463 Iteration 2 RMS(Cart)= 0.00006314 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29635 0.00004 0.00047 -0.00033 0.00014 3.29649 R2 3.24052 0.00023 -0.00005 0.00060 0.00055 3.24107 R3 2.55326 0.00017 -0.00002 0.00035 0.00033 2.55359 R4 2.53390 -0.00036 -0.00006 -0.00045 -0.00051 2.53339 R5 2.65979 0.00014 0.00042 -0.00051 -0.00009 2.65970 R6 1.83927 0.00015 0.00005 0.00003 0.00008 1.83935 R7 2.54891 0.00052 0.00074 -0.00050 0.00024 2.54915 R8 2.74211 0.00022 -0.00009 0.00013 0.00004 2.74215 R9 2.53467 -0.00005 -0.00023 0.00039 0.00015 2.53482 R10 2.45043 -0.00034 0.00009 -0.00056 -0.00047 2.44996 R11 2.60944 -0.00013 0.00066 -0.00103 -0.00037 2.60907 R12 2.49812 0.00003 -0.00027 0.00038 0.00010 2.49822 R13 2.50034 0.00002 0.00058 -0.00094 -0.00036 2.49998 R14 2.56202 -0.00033 0.00044 -0.00087 -0.00044 2.56159 R15 2.18861 -0.00027 0.00014 -0.00031 -0.00018 2.18843 R16 2.93862 0.00036 0.00153 -0.00122 0.00031 2.93894 R17 2.92461 -0.00001 0.00010 -0.00003 0.00007 2.92468 R18 2.89535 -0.00035 0.00026 -0.00102 -0.00077 2.89458 R19 2.89260 -0.00000 0.00049 -0.00065 -0.00016 2.89243 R20 2.84868 0.00009 0.00034 -0.00031 0.00003 2.84871 R21 2.06876 0.00014 -0.00040 0.00081 0.00042 2.06918 R22 2.06489 -0.00001 -0.00001 0.00002 0.00001 2.06491 R23 2.05943 0.00013 -0.00004 0.00026 0.00022 2.05965 R24 2.63400 -0.00029 -0.00010 -0.00034 -0.00044 2.63356 R25 2.63736 -0.00011 0.00054 -0.00086 -0.00031 2.63704 R26 2.06092 -0.00010 -0.00004 -0.00013 -0.00017 2.06075 R27 2.06417 0.00007 -0.00012 0.00029 0.00017 2.06434 R28 2.06361 0.00001 -0.00009 0.00014 0.00005 2.06366 R29 2.61546 -0.00006 -0.00013 0.00006 -0.00007 2.61539 R30 2.63072 0.00003 -0.00014 0.00018 0.00004 2.63076 R31 2.04769 0.00001 -0.00008 0.00015 0.00006 2.04775 R32 2.58595 -0.00006 -0.00020 0.00018 -0.00002 2.58592 R33 2.78726 0.00003 0.00030 -0.00033 -0.00004 2.78722 R34 2.62013 0.00009 0.00026 -0.00019 0.00007 2.62021 R35 2.04600 -0.00002 0.00012 -0.00019 -0.00007 2.04593 R36 2.61797 0.00002 0.00029 -0.00030 -0.00001 2.61796 R37 2.04696 -0.00001 0.00016 -0.00022 -0.00006 2.04690 R38 2.04304 0.00007 0.00009 -0.00001 0.00007 2.04311 R39 2.04082 -0.00002 0.00020 -0.00029 -0.00010 2.04072 R40 2.64858 -0.00017 0.00028 -0.00063 -0.00035 2.64823 R41 2.64727 -0.00008 0.00088 -0.00123 -0.00035 2.64692 R42 2.04177 0.00006 0.00017 -0.00014 0.00003 2.04181 R43 2.61896 -0.00007 -0.00020 0.00016 -0.00004 2.61892 R44 2.04917 0.00009 -0.00007 0.00026 0.00019 2.04935 R45 2.62069 0.00002 -0.00038 0.00050 0.00012 2.62080 R46 2.04755 0.00004 -0.00027 0.00041 0.00014 2.04769 R47 2.64609 -0.00006 0.00055 -0.00081 -0.00026 2.64583 R48 2.04855 0.00002 0.00005 -0.00002 0.00003 2.04859 R49 2.64432 -0.00011 0.00028 -0.00051 -0.00023 2.64409 R50 2.04873 0.00003 0.00013 -0.00011 0.00002 2.04875 R51 2.71712 0.00011 -0.00041 0.00071 0.00029 2.71741 A1 1.56125 -0.00002 0.00033 -0.00047 -0.00014 1.56111 A2 1.87521 0.00039 0.00134 -0.00062 0.00072 1.87593 A3 2.09706 0.00069 0.00055 0.00018 0.00074 2.09779 A4 1.91392 -0.00044 -0.00012 -0.00050 -0.00062 1.91330 A5 2.26362 -0.00025 -0.00023 0.00019 -0.00004 2.26358 A6 1.94932 0.00023 0.00027 0.00016 0.00043 1.94975 A7 1.79217 0.00052 0.00151 -0.00082 0.00069 1.79287 A8 1.79048 0.00061 0.00202 -0.00132 0.00070 1.79118 A9 1.87030 -0.00009 0.00120 -0.00039 0.00081 1.87111 A10 1.90083 0.00020 0.00138 -0.00039 0.00099 1.90182 A11 1.92881 0.00019 0.00011 0.00050 0.00061 1.92943 A12 1.92116 0.00019 -0.00074 0.00110 0.00037 1.92153 A13 1.91276 -0.00006 -0.00006 -0.00150 -0.00156 1.91120 A14 1.92908 -0.00042 -0.00180 0.00067 -0.00113 1.92795 A15 1.94129 -0.00016 0.00063 -0.00132 -0.00069 1.94060 A16 1.94832 0.00023 0.00065 0.00005 0.00069 1.94901 A17 1.85832 -0.00001 -0.00045 0.00028 -0.00016 1.85816 A18 1.92117 -0.00002 0.00036 -0.00038 -0.00002 1.92115 A19 1.91059 0.00004 -0.00060 0.00064 0.00003 1.91063 A20 1.88190 -0.00007 -0.00069 0.00085 0.00016 1.88206 A21 1.92697 0.00038 0.00006 0.00072 0.00078 1.92775 A22 1.89791 0.00010 0.00035 0.00067 0.00103 1.89894 A23 1.87850 -0.00029 -0.00063 -0.00026 -0.00089 1.87761 A24 1.89495 -0.00011 0.00097 -0.00130 -0.00033 1.89462 A25 1.95375 -0.00017 -0.00066 -0.00009 -0.00076 1.95299 A26 1.91107 0.00010 -0.00008 0.00031 0.00023 1.91130 A27 2.13301 -0.00051 -0.00053 -0.00029 -0.00082 2.13219 A28 2.11508 0.00034 0.00054 -0.00004 0.00050 2.11557 A29 2.03510 0.00016 -0.00001 0.00033 0.00032 2.03542 A30 1.91934 -0.00018 0.00032 -0.00133 -0.00101 1.91833 A31 1.92897 -0.00001 0.00024 -0.00035 -0.00010 1.92887 A32 1.91830 0.00004 -0.00023 0.00053 0.00030 1.91860 A33 1.90249 0.00009 -0.00008 0.00042 0.00034 1.90283 A34 1.89900 0.00006 -0.00000 0.00021 0.00021 1.89921 A35 1.89525 0.00001 -0.00026 0.00055 0.00029 1.89554 A36 1.98912 -0.00008 -0.00050 0.00041 -0.00009 1.98903 A37 2.11280 0.00014 0.00009 0.00034 0.00043 2.11323 A38 2.18126 -0.00006 0.00041 -0.00074 -0.00033 2.18093 A39 2.07518 -0.00027 -0.00025 -0.00033 -0.00058 2.07460 A40 2.04795 0.00030 0.00008 0.00062 0.00069 2.04865 A41 2.16002 -0.00003 0.00016 -0.00028 -0.00011 2.15991 A42 2.12767 -0.00010 -0.00007 -0.00018 -0.00025 2.12742 A43 2.06428 -0.00005 0.00006 -0.00055 -0.00049 2.06379 A44 2.09120 0.00015 0.00001 0.00073 0.00073 2.09193 A45 2.00368 -0.00004 -0.00007 -0.00005 -0.00012 2.00356 A46 2.07681 -0.00007 0.00075 -0.00122 -0.00047 2.07634 A47 2.20266 0.00012 -0.00067 0.00126 0.00059 2.20325 A48 2.04193 0.00002 -0.00012 0.00024 0.00012 2.04205 A49 2.11436 0.00002 0.00003 0.00008 0.00010 2.11446 A50 2.12689 -0.00004 0.00009 -0.00031 -0.00022 2.12667 A51 2.06659 0.00003 -0.00004 0.00024 0.00020 2.06678 A52 2.12436 0.00003 0.00004 0.00013 0.00016 2.12452 A53 2.09224 -0.00006 0.00001 -0.00037 -0.00036 2.09188 A54 1.92557 -0.00008 -0.00119 0.00122 0.00003 1.92560 A55 2.13935 0.00002 0.00003 0.00005 0.00008 2.13943 A56 2.21823 0.00005 0.00115 -0.00124 -0.00009 2.21814 A57 1.92137 -0.00009 -0.00002 -0.00005 -0.00007 1.92130 A58 2.10911 0.00012 0.00020 0.00015 0.00034 2.10946 A59 2.25266 -0.00003 -0.00017 -0.00011 -0.00028 2.25238 A60 2.06659 0.00001 0.00006 -0.00002 0.00004 2.06663 A61 2.08154 0.00007 -0.00014 0.00037 0.00024 2.08178 A62 2.13506 -0.00009 0.00007 -0.00035 -0.00028 2.13478 A63 2.11751 0.00008 -0.00092 0.00144 0.00052 2.11803 A64 2.08584 -0.00008 0.00064 -0.00110 -0.00046 2.08538 A65 2.07983 -0.00000 0.00028 -0.00034 -0.00006 2.07977 A66 2.00242 -0.00062 -0.00222 0.00144 -0.00077 2.00165 A67 2.12401 0.00032 0.00091 -0.00043 0.00048 2.12449 A68 2.15674 0.00030 0.00130 -0.00101 0.00029 2.15703 A69 2.10624 0.00002 -0.00021 0.00029 0.00008 2.10632 A70 2.10021 -0.00006 0.00018 -0.00047 -0.00030 2.09991 A71 2.07667 0.00004 0.00003 0.00018 0.00022 2.07688 A72 2.10613 -0.00008 0.00004 -0.00030 -0.00026 2.10587 A73 2.07769 -0.00008 0.00038 -0.00094 -0.00056 2.07713 A74 2.09936 0.00015 -0.00042 0.00124 0.00082 2.10018 A75 2.08645 0.00009 -0.00029 0.00062 0.00033 2.08677 A76 2.10208 0.00004 -0.00028 0.00063 0.00035 2.10243 A77 2.09464 -0.00013 0.00057 -0.00125 -0.00068 2.09396 A78 2.08647 0.00014 -0.00053 0.00112 0.00059 2.08706 A79 2.10307 -0.00001 0.00003 0.00004 0.00007 2.10313 A80 2.09365 -0.00013 0.00051 -0.00116 -0.00066 2.09299 A81 2.10122 -0.00017 0.00071 -0.00139 -0.00068 2.10055 A82 2.09080 0.00005 -0.00033 0.00056 0.00023 2.09103 A83 2.09116 0.00012 -0.00038 0.00083 0.00045 2.09160 A84 3.14153 0.00002 0.00052 -0.00103 -0.00050 3.14103 A85 3.14200 -0.00002 -0.00042 0.00002 -0.00040 3.14160 D1 0.00626 0.00001 0.00030 -0.00079 -0.00049 0.00578 D2 -3.13896 0.00001 -0.00155 0.00239 0.00084 -3.13812 D3 -0.00678 0.00002 0.00009 0.00088 0.00097 -0.00581 D4 3.12590 0.00000 0.00069 -0.00051 0.00018 3.12607 D5 -2.89637 -0.00005 0.00188 -0.00181 0.00008 -2.89629 D6 -0.81863 0.00024 0.00244 -0.00093 0.00151 -0.81712 D7 1.30364 -0.00003 0.00117 -0.00004 0.00113 1.30477 D8 3.02922 -0.00006 0.00085 -0.00184 -0.00099 3.02823 D9 0.01491 -0.00007 -0.00063 -0.00094 -0.00157 0.01334 D10 -1.02052 -0.00012 -0.00412 0.00305 -0.00107 -1.02159 D11 1.05675 0.00003 -0.00268 0.00230 -0.00038 1.05637 D12 3.12551 0.00004 -0.00293 0.00289 -0.00005 3.12546 D13 1.96508 -0.00011 -0.00228 0.00189 -0.00039 1.96469 D14 -2.24083 0.00005 -0.00084 0.00114 0.00030 -2.24053 D15 -0.17208 0.00006 -0.00109 0.00173 0.00064 -0.17144 D16 -0.02078 0.00008 0.00055 0.00114 0.00170 -0.01909 D17 3.12958 0.00004 0.00150 -0.00176 -0.00025 3.12933 D18 -3.01923 -0.00002 -0.00119 0.00216 0.00097 -3.01826 D19 0.13113 -0.00006 -0.00023 -0.00074 -0.00097 0.13016 D20 -0.00381 -0.00003 -0.00060 0.00046 -0.00015 -0.00396 D21 3.14158 -0.00004 0.00133 -0.00287 -0.00154 3.14004 D22 -0.00166 0.00005 0.00069 0.00025 0.00094 -0.00072 D23 -3.13470 0.00001 -0.00020 0.00032 0.00012 -3.13458 D24 -0.00466 0.00004 0.00056 0.00043 0.00099 -0.00367 D25 3.13229 0.00002 0.00042 -0.00021 0.00020 3.13249 D26 0.01652 -0.00003 -0.00017 -0.00082 -0.00099 0.01553 D27 -3.13433 0.00001 -0.00119 0.00226 0.00107 -3.13326 D28 -0.00725 -0.00001 -0.00026 0.00023 -0.00003 -0.00728 D29 3.13909 0.00002 -0.00011 0.00089 0.00078 3.13986 D30 -0.92576 0.00001 -0.00261 -0.00312 -0.00573 -0.93149 D31 1.22760 0.00002 -0.00121 -0.00454 -0.00575 1.22185 D32 -3.00605 0.00006 -0.00196 -0.00332 -0.00528 -3.01133 D33 -2.99034 -0.00029 -0.00455 -0.00302 -0.00758 -2.99792 D34 -0.83699 -0.00027 -0.00315 -0.00445 -0.00760 -0.84459 D35 1.21255 -0.00024 -0.00390 -0.00323 -0.00713 1.20542 D36 1.16771 0.00015 -0.00181 -0.00359 -0.00539 1.16232 D37 -2.96212 0.00017 -0.00041 -0.00501 -0.00542 -2.96754 D38 -0.91258 0.00020 -0.00116 -0.00379 -0.00495 -0.91752 D39 1.27876 0.00029 0.01016 0.00156 0.01172 1.29048 D40 -0.80031 0.00001 0.00910 0.00111 0.01021 -0.79010 D41 -2.91204 0.00006 0.00896 0.00166 0.01062 -2.90142 D42 -2.95874 0.00041 0.01199 0.00149 0.01349 -2.94525 D43 1.24538 0.00013 0.01093 0.00104 0.01197 1.25735 D44 -0.86635 0.00018 0.01080 0.00159 0.01239 -0.85396 D45 -0.84334 0.00019 0.01027 0.00077 0.01104 -0.83230 D46 -2.92241 -0.00010 0.00920 0.00032 0.00953 -2.91289 D47 1.24905 -0.00004 0.00907 0.00087 0.00994 1.25898 D48 -3.04971 0.00002 0.00484 0.00047 0.00531 -3.04440 D49 0.09179 0.00001 0.00233 0.00383 0.00616 0.09794 D50 1.17616 0.00005 0.00334 0.00156 0.00490 1.18106 D51 -1.96554 0.00003 0.00084 0.00492 0.00576 -1.95978 D52 -0.94422 0.00013 0.00545 0.00075 0.00620 -0.93802 D53 2.19728 0.00011 0.00295 0.00410 0.00705 2.20433 D54 1.10505 0.00009 0.00264 -0.00080 0.00184 1.10689 D55 -0.99626 0.00011 0.00238 -0.00024 0.00213 -0.99413 D56 -3.08791 0.00008 0.00269 -0.00104 0.00165 -3.08626 D57 -1.06375 -0.00007 0.00111 0.00034 0.00145 -1.06230 D58 3.11813 -0.00005 0.00084 0.00090 0.00174 3.11987 D59 1.02648 -0.00008 0.00116 0.00010 0.00126 1.02774 D60 -3.12936 0.00000 0.00210 -0.00086 0.00124 -3.12812 D61 1.05252 0.00002 0.00183 -0.00030 0.00154 1.05405 D62 -1.03913 -0.00001 0.00215 -0.00109 0.00105 -1.03808 D63 1.86515 0.00004 0.00096 -0.00171 -0.00074 1.86441 D64 -1.28050 0.00005 -0.00110 0.00184 0.00074 -1.27976 D65 -2.25331 -0.00003 0.00250 -0.00365 -0.00116 -2.25446 D66 0.88423 -0.00002 0.00043 -0.00011 0.00033 0.88456 D67 -0.17012 -0.00003 0.00156 -0.00259 -0.00103 -0.17115 D68 2.96741 -0.00003 -0.00050 0.00096 0.00045 2.96787 D69 0.00679 0.00000 0.00007 0.00012 0.00018 0.00697 D70 3.13931 0.00000 -0.00090 0.00148 0.00058 3.13989 D71 -3.13471 0.00002 0.00246 -0.00309 -0.00063 -3.13534 D72 -0.00218 0.00002 0.00149 -0.00173 -0.00024 -0.00242 D73 -3.14119 -0.00001 0.00062 -0.00132 -0.00070 3.14129 D74 0.00908 0.00001 0.00056 -0.00104 -0.00049 0.00860 D75 0.00031 -0.00003 -0.00175 0.00186 0.00010 0.00041 D76 -3.13261 -0.00001 -0.00182 0.00214 0.00032 -3.13229 D77 3.13531 -0.00001 -0.00124 0.00176 0.00052 3.13584 D78 -0.00463 -0.00000 -0.00093 0.00142 0.00050 -0.00413 D79 0.00266 -0.00000 -0.00028 0.00042 0.00014 0.00280 D80 -3.13728 0.00000 0.00003 0.00009 0.00012 -3.13716 D81 0.00094 0.00002 0.00083 -0.00072 0.00011 0.00105 D82 -3.13946 0.00000 0.00051 -0.00073 -0.00022 -3.13967 D83 3.13372 -0.00000 0.00090 -0.00101 -0.00011 3.13360 D84 -0.00668 -0.00002 0.00058 -0.00102 -0.00044 -0.00712 D85 0.00631 -0.00004 -0.00045 -0.00084 -0.00129 0.00502 D86 -3.12543 -0.00003 -0.00111 0.00070 -0.00041 -3.12584 D87 3.13862 -0.00000 0.00052 -0.00092 -0.00040 3.13822 D88 0.00689 0.00001 -0.00014 0.00061 0.00047 0.00736 D89 -2.95291 0.00001 0.00081 -0.00073 0.00008 -2.95284 D90 0.18821 0.00002 0.00123 -0.00100 0.00023 0.18844 D91 0.19831 -0.00003 -0.00020 -0.00065 -0.00085 0.19746 D92 -2.94376 -0.00002 0.00023 -0.00092 -0.00069 -2.94445 D93 3.14068 0.00001 0.00046 -0.00032 0.00014 3.14082 D94 -0.00128 -0.00001 -0.00075 0.00084 0.00009 -0.00119 D95 -0.00258 0.00001 0.00014 0.00002 0.00017 -0.00241 D96 3.13865 -0.00001 -0.00106 0.00118 0.00012 3.13877 D97 3.14079 -0.00002 -0.00073 0.00047 -0.00026 3.14052 D98 -0.00043 0.00000 0.00048 -0.00069 -0.00022 -0.00065 D99 -0.00198 -0.00001 -0.00042 0.00048 0.00006 -0.00192 D100 3.13998 0.00001 0.00079 -0.00068 0.00011 3.14009 D101 -3.13388 0.00001 0.00018 0.00009 0.00027 -3.13360 D102 0.02067 0.00001 -0.00014 0.00068 0.00054 0.02121 D103 0.00819 0.00000 -0.00024 0.00036 0.00012 0.00831 D104 -3.12046 0.00001 -0.00056 0.00094 0.00039 -3.12007 D105 3.13567 -0.00001 -0.00010 -0.00021 -0.00031 3.13536 D106 -0.00289 -0.00001 0.00008 -0.00054 -0.00046 -0.00335 D107 -0.00638 -0.00000 0.00031 -0.00047 -0.00016 -0.00654 D108 3.13824 -0.00000 0.00050 -0.00081 -0.00031 3.13793 D109 -0.00465 0.00000 0.00004 -0.00002 0.00002 -0.00463 D110 -3.13947 0.00000 -0.00012 0.00017 0.00005 -3.13942 D111 3.12416 -0.00000 0.00036 -0.00060 -0.00025 3.12392 D112 -0.01065 -0.00000 0.00019 -0.00041 -0.00022 -0.01087 D113 0.00108 -0.00000 -0.00019 0.00024 0.00006 0.00114 D114 -3.13885 0.00000 0.00009 -0.00008 0.00001 -3.13884 D115 3.13961 0.00000 -0.00037 0.00058 0.00021 3.13981 D116 -0.00032 0.00000 -0.00009 0.00025 0.00016 -0.00017 D117 -0.00077 -0.00000 0.00009 -0.00021 -0.00012 -0.00089 D118 -3.13900 -0.00000 -0.00017 0.00006 -0.00011 -3.13911 D119 3.13408 -0.00000 0.00025 -0.00040 -0.00014 3.13394 D120 -0.00415 -0.00000 -0.00001 -0.00012 -0.00013 -0.00429 D121 0.00254 0.00000 -0.00002 0.00010 0.00008 0.00262 D122 3.14078 0.00000 0.00024 -0.00017 0.00007 3.14085 D123 -3.14070 0.00000 -0.00029 0.00043 0.00013 -3.14057 D124 -0.00247 0.00000 -0.00003 0.00015 0.00012 -0.00235 Item Value Threshold Converged? Maximum Force 0.000694 0.000002 NO RMS Force 0.000152 0.000001 NO Maximum Displacement 0.081729 0.000006 NO RMS Displacement 0.013647 0.000004 NO Predicted change in Energy=-1.448449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759852 -1.552637 2.614719 2 9 0 -3.556824 -0.926591 1.739887 3 9 0 -6.937107 -0.984827 -1.494998 4 8 0 -0.780891 0.303977 -1.219065 5 7 0 -2.204113 2.005040 0.783583 6 7 0 1.569011 -1.037097 0.239766 7 7 0 -1.991472 2.743067 -0.325367 8 7 0 -3.830830 3.466394 0.758873 9 7 0 8.694611 0.783948 -1.733948 10 6 0 -1.506021 -0.180537 -0.114370 11 6 0 -0.867897 -1.538421 0.295085 12 6 0 -1.388931 0.834144 1.048391 13 6 0 -2.975147 -0.398253 -0.489231 14 6 0 -0.786439 -2.493562 -0.898159 15 6 0 0.499270 -1.350556 0.901743 16 6 0 -3.934581 -0.765363 0.452517 17 6 0 -3.417843 -0.237199 -1.802776 18 6 0 2.669558 -0.933443 1.066977 19 6 0 -5.269921 -0.968617 0.150823 20 6 0 -4.749437 -0.431753 -2.159219 21 6 0 -3.308792 2.439017 1.408578 22 6 0 2.417854 -1.175643 2.390054 23 6 0 -5.650248 -0.794240 -1.171098 24 6 0 3.973609 -0.573794 0.479149 25 6 0 -2.990969 3.607832 -0.295689 26 6 0 5.159165 -0.671275 1.219977 27 6 0 4.032107 -0.125584 -0.846605 28 6 0 6.375902 -0.320673 0.656709 29 6 0 5.244293 0.226047 -1.421383 30 6 0 6.419518 0.130096 -0.668138 31 6 0 7.679556 0.492357 -1.258810 32 1 0 -1.519319 -1.968435 1.062993 33 1 0 -0.344794 1.144319 1.135364 34 1 0 -1.722150 0.408222 1.994687 35 1 0 -0.128142 -2.078351 -1.661988 36 1 0 -1.777273 -2.652166 -1.329939 37 1 0 -0.388134 -3.458100 -0.576335 38 1 0 -1.020407 1.239811 -1.338383 39 1 0 -2.691992 0.039466 -2.558313 40 1 0 -5.980832 -1.249527 0.917535 41 1 0 -5.089807 -0.307706 -3.180016 42 1 0 -3.679382 1.985988 2.317618 43 1 0 3.097644 -1.145337 3.228601 44 1 0 -3.110404 4.364500 -1.057675 45 1 0 5.138044 -1.034981 2.241423 46 1 0 3.114328 -0.054415 -1.418259 47 1 0 7.291067 -0.399398 1.232446 48 1 0 5.286310 0.575072 -2.446954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448703 0.000000 3 F 8.743876 4.679122 0.000000 4 O 4.529769 4.239752 6.295725 0.000000 5 N 4.979479 3.367315 6.044210 2.988273 0.000000 6 N 2.561430 5.341981 8.681370 3.073875 4.877171 7 N 5.887867 4.492438 6.302740 2.865896 1.348952 8 N 7.050475 4.509522 5.877267 4.818220 2.186864 9 N 9.345103 12.848780 15.733286 9.501612 11.252165 10 C 3.803258 2.863680 5.661247 1.407451 2.463818 11 C 2.833808 3.113216 6.351864 2.386347 3.818405 12 C 3.573147 2.877172 6.368653 2.406688 1.451083 13 C 4.991725 2.363568 4.129500 2.416721 2.826724 14 C 3.951793 4.133971 6.361070 2.815890 5.007542 15 C 1.744428 4.163428 7.821626 2.978946 4.310715 16 C 5.228061 1.351302 3.585546 3.726048 3.283178 17 C 6.220754 3.611791 3.610941 2.754470 3.631809 18 C 2.534933 6.262643 9.942554 4.320046 5.698040 19 C 6.539879 2.337004 2.342755 4.862867 4.317661 20 C 7.375577 4.107337 2.352228 4.144219 4.590940 21 C 5.825971 3.390959 5.772186 4.225303 1.341369 22 C 1.715101 6.015108 10.131404 5.044501 5.836100 23 C 7.483111 3.588003 1.340613 4.991895 4.851040 24 C 3.980832 7.643386 11.095491 5.124420 6.701291 25 C 7.012103 5.002475 6.172752 4.080750 2.086364 26 C 4.698517 8.735214 12.401178 6.494946 7.846717 27 C 4.972414 8.057508 11.021905 4.846463 6.788778 28 C 6.073842 10.009968 13.502117 7.424850 8.890539 29 C 6.289997 9.422413 12.241656 6.029084 7.969030 30 C 6.755780 10.317101 13.428558 7.223548 8.943708 31 C 8.189538 11.715880 14.693015 8.462638 10.205219 32 H 2.788434 2.386431 6.071510 3.304076 4.041722 33 H 3.268380 3.869271 7.410173 2.537655 2.078859 34 H 3.223313 2.283129 6.427617 3.350378 2.061283 35 H 4.399447 4.965397 6.898238 2.509532 5.192741 36 H 4.817291 3.945661 5.425049 3.121515 5.132128 37 H 3.889922 4.670548 7.060458 3.836742 5.915493 38 H 5.156948 4.538993 6.323044 0.973339 2.547445 39 H 6.419524 4.489512 4.494532 2.348586 3.907656 40 H 6.957667 2.579993 2.608610 5.832480 4.987360 41 H 8.327504 5.190231 2.590423 4.773494 5.420899 42 H 5.684799 2.971853 5.828769 4.872221 2.128390 43 H 2.451126 6.822468 11.092087 6.076618 6.634125 44 H 7.967301 6.001774 6.591677 4.684071 3.127084 45 H 4.424465 8.709996 12.640120 6.985813 8.079251 46 H 4.904400 7.432284 10.094697 3.916741 6.113532 47 H 6.774763 10.872542 14.499056 8.465291 9.805164 48 H 7.115933 9.898770 12.359265 6.196138 8.281764 6 7 8 9 10 6 N 0.000000 7 N 5.223606 0.000000 8 N 7.050474 2.254333 0.000000 9 N 7.614849 10.955119 13.049764 0.000000 10 C 3.211686 2.971136 4.412188 10.373339 0.000000 11 C 2.488555 4.469734 5.834573 10.047484 1.555218 12 C 3.592331 2.427809 3.602142 10.460485 1.547676 13 C 4.646388 3.295810 4.150356 11.795345 1.531748 14 C 2.994045 5.403932 6.894574 10.066327 2.546018 15 C 1.296463 4.946448 6.478671 8.869419 2.534289 16 C 5.514402 4.085322 4.244100 12.910363 2.561501 17 C 5.447984 3.619290 4.522080 12.155617 2.551272 18 C 1.380662 6.097586 7.855479 6.862643 4.404306 19 C 6.839853 4.975096 4.702130 14.199718 3.854652 20 C 6.785599 4.587905 4.955266 13.505600 3.842430 21 C 6.102659 2.198714 1.322930 12.517844 3.525822 22 C 2.315917 6.493994 7.953320 7.761770 4.760165 23 C 7.359837 5.158918 5.018772 14.442384 4.320639 24 C 2.460497 6.872482 8.792646 5.387869 5.525690 25 C 6.531118 1.322003 1.355535 12.107671 4.073044 26 C 3.739499 8.073255 9.907217 4.831431 6.815131 27 C 2.842165 6.692112 8.792363 4.832553 5.586596 28 C 4.877838 8.964593 10.887134 3.508823 7.920789 29 C 4.226423 7.739053 9.879839 3.509080 6.887694 30 C 5.070902 8.814185 10.873678 2.596059 7.950931 31 C 6.474853 9.973254 12.058397 1.158067 9.281021 32 H 3.329095 4.934443 5.913792 10.941794 2.140780 33 H 3.036992 2.720530 4.205499 9.490715 2.159983 34 H 4.000055 3.302527 3.914867 11.070357 2.200334 35 H 2.753399 5.338973 7.093283 9.275716 2.809870 36 H 4.033613 5.492139 6.783584 11.028620 2.767695 37 H 3.218337 6.410005 7.847519 10.091150 3.493638 38 H 3.792090 2.056441 4.153870 9.733748 1.936858 39 H 5.210027 3.575785 4.903521 11.440654 2.725396 40 H 7.583181 5.779326 5.185325 15.051047 4.715030 41 H 7.521089 5.201530 5.598545 13.902986 4.717826 42 H 6.403292 3.226078 2.155046 13.075772 3.915597 43 H 3.358805 7.324581 8.681669 7.724964 5.770618 44 H 7.263438 2.101744 2.150688 12.354598 4.911337 45 H 4.092021 8.467117 10.144015 5.635711 7.100946 46 H 2.470368 5.923640 8.085247 5.651731 4.802464 47 H 5.842431 9.923075 11.784109 3.488515 8.902279 48 H 4.861673 7.884633 10.087582 3.488342 7.221333 11 12 13 14 15 11 C 0.000000 12 C 2.543228 0.000000 13 C 2.521039 2.529657 0.000000 14 C 1.530609 3.902010 3.057447 0.000000 15 C 1.507472 2.891318 3.861769 2.489811 0.000000 16 C 3.166537 3.064934 1.393618 3.836899 4.494807 17 C 3.549144 3.659702 1.395464 3.582428 4.888533 18 C 3.670886 4.426742 5.879703 4.270790 2.216176 19 C 4.441092 4.372374 2.449688 4.850508 5.830378 20 C 4.723841 4.815004 2.436820 4.641840 6.145129 21 C 4.797692 2.528086 3.429737 6.001136 5.396209 22 C 3.913651 4.508982 6.162716 4.776689 2.434467 23 C 5.057111 5.073124 2.788891 5.159343 6.513272 24 C 4.940097 5.573433 7.018103 5.314183 3.585105 25 C 5.598247 3.473676 4.010789 6.515362 6.180714 26 C 6.158965 6.721108 8.316427 6.569433 4.719886 27 C 5.225860 5.822349 7.021658 5.369206 4.127738 28 C 7.354339 7.860003 9.421322 7.644488 5.971223 29 C 6.589270 7.104170 8.295652 6.636247 5.513424 30 C 7.537782 8.025835 9.411210 7.672178 6.301285 31 C 8.921749 9.363624 10.719521 8.984368 7.721453 32 H 1.094963 2.805648 2.644674 2.158469 2.117186 33 H 2.859510 1.092701 3.455082 4.190996 2.644130 34 H 2.721730 1.089917 2.896592 4.202911 3.036862 35 H 2.160763 4.173533 3.507638 1.090500 2.737891 36 H 2.169815 4.238115 2.687344 1.092401 3.443434 37 H 2.162109 4.697307 4.007853 1.092040 2.722856 38 H 3.226461 2.448891 2.687996 3.766512 3.746676 39 H 3.736165 3.916350 2.133747 3.578194 4.907983 40 H 5.158780 5.044241 3.426048 5.641461 6.480908 41 H 5.604954 5.734085 3.423494 5.338896 6.999005 42 H 4.941310 2.860742 3.749527 6.227095 5.531578 43 H 4.948287 5.366658 7.159553 5.825287 3.493985 44 H 6.457808 4.456725 4.798463 7.242878 7.037822 45 H 6.333483 6.893356 8.584041 6.861774 4.838653 46 H 4.582133 5.210877 6.169524 4.629896 3.728394 47 H 8.291243 8.769143 10.409578 8.612265 6.866045 48 H 7.061154 7.539456 8.545859 6.978077 6.151225 16 17 18 19 20 16 C 0.000000 17 C 2.373251 0.000000 18 C 6.634792 6.765848 0.000000 19 C 1.384003 2.789572 7.992240 0.000000 20 C 2.756166 1.392137 8.105648 2.428049 0.000000 21 C 3.402016 4.181725 6.872470 4.127946 4.800621 22 C 6.654007 7.246783 1.368412 8.009925 8.521697 23 C 2.362302 2.385988 8.616700 1.386554 1.385366 24 C 7.910554 7.742999 1.474936 9.257781 9.114422 25 C 4.535973 4.151843 7.383875 5.131947 4.783639 26 C 9.126559 9.104424 2.508044 10.487962 10.471712 27 C 8.097231 7.511890 2.484144 9.393258 8.884381 28 C 10.322088 10.098192 3.778993 11.674799 11.476714 29 C 9.420516 8.682895 3.763723 10.698025 10.042497 30 C 10.452993 9.909389 4.266607 11.769487 11.282046 31 C 11.806722 11.134650 5.704583 13.107649 12.495783 32 H 2.766506 3.848922 4.314848 3.987318 4.814323 33 H 4.123073 4.470446 3.661706 5.448916 5.721815 34 H 2.941163 4.208642 4.684850 4.228734 5.208163 35 H 4.547972 3.772505 4.072492 5.563783 4.931013 36 H 3.375078 2.957551 5.336058 4.150372 3.801539 37 H 4.570192 4.588845 4.292301 5.527941 5.539428 38 H 3.964903 2.853931 4.911683 5.015302 4.168161 39 H 3.355126 1.083624 6.544883 3.873160 2.148117 40 H 2.153556 3.872184 8.657453 1.082660 3.413430 41 H 3.839178 2.167308 8.867708 3.400549 1.083174 42 H 3.333715 4.689201 7.099030 3.994308 5.199284 43 H 7.569889 8.281971 2.213770 8.917404 9.545391 44 H 5.410678 4.671759 8.123443 5.879295 5.186895 45 H 9.251238 9.497116 2.735518 10.616061 10.839365 46 H 7.327508 6.546032 2.673370 8.578660 7.907605 47 H 11.258659 11.131920 4.655204 12.620314 12.509124 48 H 9.758510 8.765673 4.633650 10.980229 10.090228 21 22 23 24 25 21 C 0.000000 22 C 6.842772 0.000000 23 C 4.753008 8.827318 0.000000 24 C 7.935630 2.536563 9.766807 0.000000 25 C 2.090854 7.703909 5.216928 8.160375 0.000000 26 C 9.023070 3.022955 11.071394 1.401383 9.329132 27 C 8.096408 3.766218 9.710839 1.400692 7.972798 28 C 10.098242 4.404725 12.173472 2.422109 10.201886 29 C 9.276917 4.947782 10.945074 2.422067 8.973472 30 C 10.211947 5.202961 12.115552 2.791809 10.039453 31 C 11.473807 6.616793 13.392038 4.229802 11.157683 32 H 4.769410 4.229769 4.840916 5.697205 5.925076 33 H 3.245947 3.819515 6.101280 4.693733 3.888323 34 H 2.642931 4.450233 5.186333 5.975189 4.134396 35 H 6.320722 4.869910 5.690656 4.865441 6.511162 36 H 5.980399 5.798065 4.298494 6.376917 6.459900 37 H 6.873581 4.677890 5.927878 5.334611 7.535311 38 H 3.771021 5.617588 5.059721 5.615405 3.252361 39 H 4.677020 7.216187 3.372048 7.350680 4.235811 40 H 4.581078 8.527116 2.163090 9.986976 5.831392 41 H 5.636639 9.388502 2.141626 9.777822 5.296782 42 H 1.081168 6.868584 4.876998 8.276516 3.151772 43 H 7.563233 1.079905 9.798277 2.941676 8.490256 44 H 3.135164 8.552290 5.751197 8.771079 1.080479 45 H 9.171223 2.727877 11.317707 2.161992 9.699150 46 H 7.447461 4.030568 8.799217 2.146689 7.207418 47 H 10.974727 5.068611 13.168544 3.406377 11.140618 48 H 9.602874 5.889796 11.095544 3.406635 9.074079 26 27 28 29 30 26 C 0.000000 27 C 2.416361 0.000000 28 C 1.385872 2.791305 0.000000 29 C 2.790917 1.386870 2.428561 0.000000 30 C 2.407418 2.407686 1.400112 1.399192 0.000000 31 C 3.721666 3.722317 2.455554 2.455169 1.437993 32 H 6.805102 6.153129 8.075562 7.532219 8.392006 33 H 5.796302 4.969720 6.895148 6.214344 7.073696 34 H 7.008423 6.439671 8.240141 7.761060 8.570574 35 H 6.183947 4.667529 7.125193 5.850744 6.981177 36 H 7.651155 6.353435 8.709586 7.589128 8.681379 37 H 6.462636 5.542314 7.557515 6.783162 7.695954 38 H 6.955902 5.256810 7.817985 6.346737 7.552031 39 H 8.741928 6.940512 9.627708 8.019479 9.305944 40 H 11.159095 10.229096 12.394341 11.560765 12.577217 41 H 11.159461 9.417394 12.090621 10.496252 11.788374 42 H 9.294396 8.598727 10.449308 9.834099 10.693309 43 H 2.917049 4.303536 4.247549 5.301995 5.276945 44 H 9.946483 8.439246 10.718207 9.330597 10.435580 45 H 1.084472 3.403823 2.133974 3.875259 3.386018 46 H 3.394431 1.083592 3.874822 2.148352 3.394260 47 H 2.149204 3.875338 1.084066 3.409292 2.156891 48 H 3.875040 2.150595 3.409149 1.084149 2.155540 31 32 33 34 35 31 C 0.000000 32 H 9.801304 0.000000 33 H 8.399245 3.327759 0.000000 34 H 9.949091 2.560799 1.782522 0.000000 35 H 8.229900 3.061531 4.272905 4.700551 0.000000 36 H 9.966178 2.502030 4.747948 4.519087 1.777400 37 H 9.008857 2.487183 4.910607 4.830963 1.774808 38 H 8.732375 4.038361 2.566125 3.506186 3.451240 39 H 10.462449 4.303566 4.513678 4.669730 3.444107 40 H 13.941910 4.521403 6.127224 4.695185 6.449408 41 H 12.937843 5.788742 6.576171 6.215401 5.482492 42 H 12.001969 4.677330 3.636703 2.534637 6.705775 43 H 6.619125 5.165627 4.634064 5.212150 5.932459 44 H 11.465478 6.865483 4.777823 5.186164 7.125266 45 H 4.587338 6.824992 6.002852 7.014698 6.637617 46 H 4.600618 5.593815 4.463572 5.937487 3.830057 47 H 2.674417 8.950614 7.790948 9.081374 8.138876 48 H 2.673230 8.068812 6.698237 8.299068 6.080552 36 37 38 39 40 36 H 0.000000 37 H 1.774023 0.000000 38 H 3.964897 4.801131 0.000000 39 H 3.096853 4.633462 2.392333 0.000000 40 H 4.968747 6.195782 5.990976 4.955753 0.000000 41 H 4.460063 6.229757 4.727202 2.501312 4.297776 42 H 6.199610 6.988947 4.581842 5.342152 4.210161 43 H 6.842196 5.654827 6.595803 8.271156 9.368597 44 H 7.147375 8.296718 3.769691 4.597054 6.607429 45 H 7.949310 6.659573 7.477714 9.246695 11.199470 46 H 5.539303 4.955921 4.333294 5.917930 9.466054 47 H 9.688941 8.461529 8.853065 10.687559 13.302827 48 H 7.845826 7.208676 6.437816 7.997035 11.899472 41 42 43 44 45 41 H 0.000000 42 H 6.121626 0.000000 43 H 10.431029 7.520849 0.000000 44 H 5.500171 4.168173 9.341859 0.000000 45 H 11.598701 9.320894 2.269346 10.395930 0.000000 46 H 8.394986 8.017139 4.773227 7.642259 4.295370 47 H 13.143983 11.279115 4.703813 11.667476 2.461200 48 H 10.439371 10.250632 6.321550 9.316366 4.959348 46 47 48 46 H 0.000000 47 H 4.958870 0.000000 48 H 2.484345 4.301933 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892377 0.0617672 0.0598239 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7202202199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000037 0.001043 -0.000651 Rot= 1.000000 -0.000008 0.000031 0.000052 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2344 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3687 242. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242446 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029661 -0.000032576 -0.000002703 2 9 0.000020868 0.000005347 0.000091962 3 9 0.000140684 0.000037557 0.000048890 4 8 -0.000056142 0.000175271 0.000012584 5 7 0.000098179 -0.000100376 0.000119229 6 7 -0.000079442 -0.000099781 0.000139047 7 7 -0.000148032 0.000009799 -0.000038208 8 7 0.000346666 -0.000215045 -0.000022848 9 7 -0.000058418 -0.000005216 -0.000005440 10 6 0.000018156 0.000084466 -0.000041817 11 6 0.000014926 -0.000100931 0.000008273 12 6 -0.000039904 0.000064845 0.000090624 13 6 -0.000040635 0.000025116 -0.000011866 14 6 -0.000017957 -0.000117076 -0.000087264 15 6 -0.000030654 0.000117615 -0.000037026 16 6 -0.000091862 -0.000009116 -0.000077431 17 6 -0.000056677 0.000021520 -0.000062238 18 6 -0.000033421 0.000004483 0.000042827 19 6 0.000125713 0.000016243 0.000085230 20 6 0.000063311 -0.000014871 0.000035170 21 6 -0.000193903 -0.000132267 0.000197052 22 6 0.000075068 0.000039841 -0.000005366 23 6 -0.000215355 -0.000048633 -0.000126848 24 6 0.000093070 -0.000059264 0.000068170 25 6 -0.000015914 0.000283613 -0.000257212 26 6 0.000070947 0.000034123 -0.000024740 27 6 0.000026917 0.000085341 -0.000216398 28 6 -0.000110209 -0.000053770 0.000099417 29 6 -0.000063724 -0.000042728 0.000091717 30 6 0.000019577 0.000047820 -0.000143870 31 6 0.000051838 0.000002248 0.000045564 32 1 -0.000006680 0.000003898 0.000020401 33 1 0.000027893 -0.000016603 -0.000009867 34 1 0.000010385 -0.000000332 -0.000012668 35 1 0.000010238 0.000019405 0.000018423 36 1 0.000044945 -0.000028809 0.000006570 37 1 0.000003491 0.000009724 -0.000021009 38 1 -0.000041390 -0.000027187 -0.000050650 39 1 0.000036109 0.000029471 0.000030906 40 1 -0.000021325 -0.000003726 -0.000003599 41 1 -0.000022112 0.000002217 -0.000009715 42 1 -0.000002710 -0.000026072 0.000021561 43 1 0.000041611 -0.000005329 -0.000010835 44 1 0.000009766 0.000021144 -0.000026441 45 1 -0.000012277 -0.000010927 0.000027639 46 1 0.000010927 -0.000005806 0.000028961 47 1 0.000021975 -0.000001288 0.000007209 48 1 0.000005141 0.000016623 -0.000031365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346666 RMS 0.000080873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330421 RMS 0.000055413 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= -1.35D-05 DEPred=-1.45D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 5.4854D-01 1.2663D-01 Trust test= 9.31D-01 RLast= 4.22D-02 DXMaxT set to 3.26D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00304 0.00371 0.00596 0.00675 0.00909 Eigenvalues --- 0.00989 0.01096 0.01263 0.01476 0.01515 Eigenvalues --- 0.01580 0.01676 0.01724 0.01735 0.01788 Eigenvalues --- 0.02001 0.02091 0.02103 0.02149 0.02154 Eigenvalues --- 0.02178 0.02184 0.02187 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02276 0.02287 0.02353 0.02413 0.02497 Eigenvalues --- 0.02559 0.02593 0.02710 0.03939 0.04830 Eigenvalues --- 0.05005 0.05444 0.05585 0.05649 0.05716 Eigenvalues --- 0.05998 0.06571 0.07439 0.09136 0.12627 Eigenvalues --- 0.14351 0.15893 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16044 0.16132 0.16850 Eigenvalues --- 0.17228 0.18619 0.19965 0.21831 0.22248 Eigenvalues --- 0.22485 0.22555 0.23275 0.23519 0.23781 Eigenvalues --- 0.24058 0.24488 0.24608 0.24828 0.24986 Eigenvalues --- 0.25000 0.25000 0.25000 0.25155 0.26397 Eigenvalues --- 0.27807 0.28138 0.28864 0.29188 0.29654 Eigenvalues --- 0.30294 0.31856 0.32757 0.33302 0.34257 Eigenvalues --- 0.34457 0.34567 0.34600 0.34840 0.35242 Eigenvalues --- 0.35353 0.35472 0.35481 0.35499 0.35549 Eigenvalues --- 0.35619 0.35701 0.35847 0.35994 0.36069 Eigenvalues --- 0.36376 0.38883 0.39758 0.41884 0.42487 Eigenvalues --- 0.42956 0.43579 0.44653 0.45636 0.46346 Eigenvalues --- 0.46635 0.46917 0.47185 0.47510 0.47587 Eigenvalues --- 0.47917 0.48117 0.48409 0.49318 0.52150 Eigenvalues --- 0.52825 0.53395 0.54922 0.56691 0.60196 Eigenvalues --- 0.61950 0.65273 1.29240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.85864717D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61668 0.24338 0.12089 0.00318 -0.03864 RFO-DIIS coefs: 0.05451 Iteration 1 RMS(Cart)= 0.00549429 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29649 0.00004 0.00027 -0.00005 0.00023 3.29672 R2 3.24107 0.00009 -0.00000 0.00035 0.00035 3.24142 R3 2.55359 0.00009 0.00008 0.00016 0.00024 2.55383 R4 2.53339 -0.00015 -0.00012 -0.00024 -0.00036 2.53303 R5 2.65970 0.00003 -0.00025 0.00019 -0.00006 2.65964 R6 1.83935 -0.00001 -0.00002 0.00002 0.00000 1.83935 R7 2.54915 0.00021 -0.00012 0.00041 0.00028 2.54943 R8 2.74215 -0.00017 -0.00017 -0.00016 -0.00033 2.74182 R9 2.53482 -0.00003 0.00017 -0.00010 0.00006 2.53488 R10 2.44996 -0.00010 -0.00008 -0.00019 -0.00027 2.44969 R11 2.60907 0.00002 0.00007 -0.00012 -0.00006 2.60902 R12 2.49822 -0.00005 -0.00000 -0.00003 -0.00003 2.49819 R13 2.49998 0.00001 -0.00018 0.00003 -0.00015 2.49983 R14 2.56159 0.00005 0.00005 -0.00010 -0.00005 2.56154 R15 2.18843 -0.00005 0.00002 -0.00009 -0.00007 2.18836 R16 2.93894 0.00020 0.00004 0.00055 0.00058 2.93952 R17 2.92468 -0.00004 -0.00010 0.00006 -0.00005 2.92464 R18 2.89458 0.00005 0.00033 -0.00034 -0.00001 2.89458 R19 2.89243 0.00013 0.00010 0.00017 0.00026 2.89269 R20 2.84871 0.00004 -0.00010 0.00017 0.00007 2.84878 R21 2.06918 0.00002 -0.00012 0.00025 0.00013 2.06931 R22 2.06491 0.00002 0.00003 0.00002 0.00005 2.06496 R23 2.05965 -0.00002 -0.00004 0.00005 0.00000 2.05965 R24 2.63356 0.00002 0.00011 -0.00018 -0.00007 2.63348 R25 2.63704 0.00002 0.00013 -0.00015 -0.00002 2.63703 R26 2.06075 -0.00000 0.00006 -0.00010 -0.00004 2.06070 R27 2.06434 -0.00004 -0.00007 0.00003 -0.00004 2.06430 R28 2.06366 -0.00001 -0.00002 0.00000 -0.00001 2.06364 R29 2.61539 -0.00006 -0.00002 -0.00009 -0.00011 2.61527 R30 2.63076 -0.00001 -0.00008 0.00005 -0.00004 2.63072 R31 2.04775 0.00001 -0.00002 0.00005 0.00003 2.04779 R32 2.58592 -0.00005 -0.00003 -0.00004 -0.00008 2.58585 R33 2.78722 0.00006 0.00001 0.00011 0.00011 2.78734 R34 2.62021 0.00008 0.00001 0.00013 0.00014 2.62034 R35 2.04593 0.00001 0.00002 -0.00001 0.00001 2.04594 R36 2.61796 0.00002 0.00004 0.00001 0.00004 2.61800 R37 2.04690 0.00002 0.00003 -0.00000 0.00002 2.04693 R38 2.04311 0.00003 -0.00002 0.00008 0.00006 2.04317 R39 2.04072 0.00002 0.00002 -0.00000 0.00001 2.04074 R40 2.64823 -0.00001 0.00002 -0.00013 -0.00011 2.64812 R41 2.64692 0.00014 0.00010 0.00004 0.00014 2.64706 R42 2.04181 0.00004 -0.00004 0.00010 0.00006 2.04187 R43 2.61892 -0.00009 -0.00001 -0.00013 -0.00013 2.61879 R44 2.04935 0.00003 -0.00002 0.00012 0.00010 2.04946 R45 2.62080 -0.00007 -0.00007 -0.00002 -0.00009 2.62072 R46 2.04769 -0.00003 -0.00002 0.00001 -0.00002 2.04768 R47 2.64583 0.00010 0.00005 0.00003 0.00008 2.64591 R48 2.04859 0.00002 0.00001 0.00005 0.00005 2.04864 R49 2.64409 0.00000 0.00004 -0.00009 -0.00004 2.64405 R50 2.04875 0.00003 0.00001 0.00006 0.00007 2.04882 R51 2.71741 -0.00002 -0.00006 0.00008 0.00002 2.71743 A1 1.56111 0.00003 -0.00009 0.00013 0.00003 1.56114 A2 1.87593 0.00003 -0.00008 0.00039 0.00030 1.87623 A3 2.09779 -0.00005 -0.00024 0.00019 -0.00005 2.09774 A4 1.91330 0.00003 0.00008 -0.00013 -0.00005 1.91325 A5 2.26358 0.00001 0.00013 -0.00008 0.00004 2.26362 A6 1.94975 0.00010 -0.00001 0.00037 0.00037 1.95012 A7 1.79287 0.00012 -0.00031 0.00082 0.00051 1.79338 A8 1.79118 0.00033 -0.00033 0.00133 0.00100 1.79218 A9 1.87111 0.00013 -0.00043 0.00135 0.00091 1.87202 A10 1.90182 -0.00003 -0.00029 0.00022 -0.00007 1.90175 A11 1.92943 -0.00007 -0.00000 -0.00021 -0.00021 1.92921 A12 1.92153 -0.00012 -0.00016 -0.00022 -0.00038 1.92115 A13 1.91120 0.00003 0.00063 -0.00080 -0.00018 1.91102 A14 1.92795 0.00007 0.00024 -0.00029 -0.00005 1.92790 A15 1.94060 0.00012 0.00012 0.00026 0.00038 1.94099 A16 1.94901 -0.00005 -0.00044 0.00038 -0.00006 1.94896 A17 1.85816 -0.00004 0.00011 -0.00040 -0.00029 1.85787 A18 1.92115 -0.00003 -0.00017 0.00013 -0.00003 1.92112 A19 1.91063 -0.00000 0.00039 -0.00012 0.00027 1.91090 A20 1.88206 0.00000 0.00001 -0.00031 -0.00030 1.88176 A21 1.92775 -0.00013 -0.00021 0.00001 -0.00020 1.92755 A22 1.89894 0.00004 -0.00010 0.00027 0.00017 1.89910 A23 1.87761 0.00006 0.00023 -0.00004 0.00019 1.87779 A24 1.89462 0.00001 -0.00003 -0.00030 -0.00032 1.89430 A25 1.95299 0.00004 0.00010 -0.00003 0.00007 1.95307 A26 1.91130 -0.00001 0.00001 0.00010 0.00010 1.91141 A27 2.13219 0.00001 0.00045 -0.00046 -0.00000 2.13219 A28 2.11557 -0.00002 -0.00029 0.00022 -0.00007 2.11550 A29 2.03542 0.00002 -0.00017 0.00024 0.00007 2.03549 A30 1.91833 -0.00005 -0.00001 -0.00052 -0.00053 1.91780 A31 1.92887 0.00005 0.00010 0.00014 0.00024 1.92911 A32 1.91860 0.00001 -0.00004 0.00014 0.00010 1.91870 A33 1.90283 0.00001 0.00001 0.00018 0.00019 1.90301 A34 1.89921 0.00000 -0.00004 0.00003 -0.00001 1.89920 A35 1.89554 -0.00003 -0.00003 0.00004 0.00001 1.89556 A36 1.98903 -0.00008 0.00002 -0.00026 -0.00024 1.98879 A37 2.11323 0.00008 -0.00004 0.00037 0.00032 2.11355 A38 2.18093 -0.00000 0.00002 -0.00011 -0.00009 2.18084 A39 2.07460 0.00001 0.00026 -0.00031 -0.00006 2.07454 A40 2.04865 0.00000 -0.00033 0.00042 0.00009 2.04874 A41 2.15991 -0.00001 0.00007 -0.00011 -0.00003 2.15987 A42 2.12742 -0.00001 0.00008 -0.00014 -0.00006 2.12736 A43 2.06379 -0.00004 -0.00012 -0.00028 -0.00040 2.06340 A44 2.09193 0.00005 0.00003 0.00042 0.00046 2.09239 A45 2.00356 -0.00001 -0.00001 -0.00006 -0.00007 2.00349 A46 2.07634 0.00003 -0.00001 -0.00004 -0.00005 2.07629 A47 2.20325 -0.00002 0.00002 0.00011 0.00013 2.20338 A48 2.04205 0.00001 0.00005 0.00005 0.00009 2.04215 A49 2.11446 0.00001 0.00002 0.00007 0.00009 2.11455 A50 2.12667 -0.00003 -0.00007 -0.00012 -0.00018 2.12648 A51 2.06678 0.00001 0.00005 0.00005 0.00010 2.06688 A52 2.12452 0.00001 0.00005 0.00008 0.00013 2.12465 A53 2.09188 -0.00002 -0.00010 -0.00012 -0.00022 2.09166 A54 1.92560 -0.00021 0.00014 -0.00070 -0.00056 1.92503 A55 2.13943 0.00009 -0.00012 0.00035 0.00022 2.13965 A56 2.21814 0.00012 -0.00002 0.00036 0.00034 2.21848 A57 1.92130 -0.00005 0.00009 -0.00018 -0.00009 1.92121 A58 2.10946 0.00006 0.00002 0.00029 0.00031 2.10977 A59 2.25238 -0.00001 -0.00010 -0.00011 -0.00021 2.25216 A60 2.06663 0.00000 0.00006 -0.00003 0.00004 2.06666 A61 2.08178 0.00002 0.00002 0.00011 0.00013 2.08190 A62 2.13478 -0.00002 -0.00008 -0.00008 -0.00017 2.13462 A63 2.11803 -0.00005 -0.00004 0.00004 0.00000 2.11803 A64 2.08538 0.00002 -0.00002 -0.00007 -0.00009 2.08530 A65 2.07977 0.00003 0.00006 0.00002 0.00009 2.07986 A66 2.00165 -0.00028 0.00041 -0.00132 -0.00091 2.00073 A67 2.12449 0.00012 -0.00021 0.00062 0.00041 2.12490 A68 2.15703 0.00015 -0.00020 0.00070 0.00050 2.15753 A69 2.10632 -0.00002 -0.00004 -0.00000 -0.00004 2.10628 A70 2.09991 -0.00000 0.00001 -0.00012 -0.00011 2.09980 A71 2.07688 0.00002 0.00003 0.00012 0.00015 2.07703 A72 2.10587 -0.00003 -0.00003 -0.00014 -0.00017 2.10570 A73 2.07713 -0.00000 -0.00004 -0.00018 -0.00021 2.07692 A74 2.10018 0.00004 0.00007 0.00032 0.00038 2.10057 A75 2.08677 0.00001 -0.00004 0.00014 0.00011 2.08688 A76 2.10243 -0.00000 0.00002 0.00009 0.00011 2.10254 A77 2.09396 -0.00001 0.00002 -0.00023 -0.00022 2.09374 A78 2.08706 0.00001 -0.00003 0.00022 0.00019 2.08725 A79 2.10313 0.00000 0.00003 0.00000 0.00004 2.10317 A80 2.09299 -0.00001 0.00000 -0.00023 -0.00022 2.09276 A81 2.10055 0.00000 0.00007 -0.00024 -0.00017 2.10038 A82 2.09103 -0.00002 -0.00006 0.00006 -0.00000 2.09103 A83 2.09160 0.00002 -0.00001 0.00018 0.00017 2.09177 A84 3.14103 0.00006 0.00034 0.00221 0.00255 3.14358 A85 3.14160 0.00000 0.00002 0.00005 0.00007 3.14167 D1 0.00578 0.00002 0.00041 0.00022 0.00063 0.00640 D2 -3.13812 -0.00001 0.00014 -0.00033 -0.00019 -3.13831 D3 -0.00581 -0.00002 -0.00062 0.00024 -0.00038 -0.00619 D4 3.12607 0.00000 -0.00019 0.00026 0.00006 3.12613 D5 -2.89629 0.00001 0.00216 -0.00291 -0.00074 -2.89703 D6 -0.81712 -0.00008 0.00157 -0.00228 -0.00072 -0.81784 D7 1.30477 -0.00006 0.00167 -0.00263 -0.00096 1.30381 D8 3.02823 0.00003 0.00059 -0.00015 0.00044 3.02867 D9 0.01334 0.00004 0.00084 0.00004 0.00087 0.01422 D10 -1.02159 0.00003 0.00007 0.00038 0.00044 -1.02115 D11 1.05637 -0.00002 -0.00016 0.00019 0.00003 1.05640 D12 3.12546 0.00002 -0.00008 0.00043 0.00036 3.12582 D13 1.96469 0.00001 -0.00025 0.00015 -0.00009 1.96459 D14 -2.24053 -0.00003 -0.00047 -0.00003 -0.00050 -2.24104 D15 -0.17144 0.00000 -0.00039 0.00021 -0.00018 -0.17163 D16 -0.01909 -0.00005 -0.00096 -0.00001 -0.00096 -0.02005 D17 3.12933 -0.00002 -0.00011 -0.00049 -0.00059 3.12873 D18 -3.01826 -0.00002 -0.00064 0.00017 -0.00047 -3.01872 D19 0.13016 0.00001 0.00021 -0.00030 -0.00010 0.13006 D20 -0.00396 -0.00001 -0.00006 -0.00062 -0.00068 -0.00464 D21 3.14004 0.00001 0.00021 -0.00004 0.00017 3.14021 D22 -0.00072 0.00000 -0.00044 0.00083 0.00038 -0.00034 D23 -3.13458 -0.00000 0.00007 -0.00002 0.00004 -3.13454 D24 -0.00367 -0.00002 -0.00048 -0.00004 -0.00052 -0.00418 D25 3.13249 -0.00002 -0.00019 -0.00015 -0.00034 3.13215 D26 0.01553 0.00003 0.00061 -0.00000 0.00061 0.01614 D27 -3.13326 0.00000 -0.00029 0.00050 0.00021 -3.13305 D28 -0.00728 -0.00000 -0.00007 0.00003 -0.00004 -0.00732 D29 3.13986 -0.00001 -0.00036 0.00014 -0.00023 3.13964 D30 -0.93149 0.00003 0.00499 0.00028 0.00527 -0.92622 D31 1.22185 0.00003 0.00455 0.00093 0.00547 1.22732 D32 -3.01133 -0.00002 0.00438 0.00052 0.00490 -3.00643 D33 -2.99792 0.00005 0.00568 -0.00065 0.00503 -2.99289 D34 -0.84459 0.00006 0.00524 -0.00001 0.00523 -0.83936 D35 1.20542 0.00001 0.00507 -0.00041 0.00466 1.21008 D36 1.16232 0.00003 0.00508 0.00037 0.00545 1.16777 D37 -2.96754 0.00003 0.00464 0.00101 0.00565 -2.96188 D38 -0.91752 -0.00002 0.00447 0.00061 0.00508 -0.91244 D39 1.29048 -0.00007 -0.00060 -0.00064 -0.00125 1.28923 D40 -0.79010 -0.00005 -0.00034 -0.00080 -0.00114 -0.79124 D41 -2.90142 -0.00006 -0.00039 -0.00070 -0.00109 -2.90251 D42 -2.94525 -0.00001 -0.00139 0.00099 -0.00040 -2.94565 D43 1.25735 0.00002 -0.00113 0.00084 -0.00029 1.25706 D44 -0.85396 0.00001 -0.00118 0.00093 -0.00025 -0.85421 D45 -0.83230 -0.00001 -0.00056 -0.00034 -0.00090 -0.83321 D46 -2.91289 0.00002 -0.00030 -0.00050 -0.00079 -2.91368 D47 1.25898 0.00001 -0.00035 -0.00040 -0.00075 1.25823 D48 -3.04440 0.00006 0.00075 -0.00006 0.00069 -3.04371 D49 0.09794 0.00006 0.00023 0.00065 0.00087 0.09882 D50 1.18106 -0.00007 0.00090 -0.00110 -0.00019 1.18087 D51 -1.95978 -0.00007 0.00038 -0.00039 -0.00001 -1.95979 D52 -0.93802 0.00002 0.00054 -0.00011 0.00043 -0.93759 D53 2.20433 0.00002 0.00002 0.00060 0.00061 2.20494 D54 1.10689 -0.00001 -0.00066 0.00047 -0.00020 1.10669 D55 -0.99413 -0.00002 -0.00073 0.00049 -0.00024 -0.99437 D56 -3.08626 -0.00003 -0.00073 0.00026 -0.00047 -3.08673 D57 -1.06230 0.00000 -0.00006 -0.00031 -0.00037 -1.06267 D58 3.11987 -0.00001 -0.00013 -0.00029 -0.00041 3.11946 D59 1.02774 -0.00002 -0.00013 -0.00052 -0.00065 1.02709 D60 -3.12812 0.00002 -0.00021 0.00006 -0.00015 -3.12827 D61 1.05405 0.00001 -0.00028 0.00008 -0.00019 1.05386 D62 -1.03808 -0.00000 -0.00028 -0.00015 -0.00043 -1.03851 D63 1.86441 -0.00006 0.00029 -0.00174 -0.00145 1.86296 D64 -1.27976 -0.00008 -0.00000 -0.00236 -0.00236 -1.28212 D65 -2.25446 0.00003 0.00002 -0.00103 -0.00102 -2.25548 D66 0.88456 0.00000 -0.00028 -0.00165 -0.00193 0.88263 D67 -0.17115 0.00001 0.00040 -0.00129 -0.00088 -0.17204 D68 2.96787 -0.00001 0.00011 -0.00190 -0.00179 2.96608 D69 0.00697 0.00001 0.00012 0.00023 0.00035 0.00732 D70 3.13989 0.00000 -0.00019 0.00052 0.00033 3.14022 D71 -3.13534 0.00002 0.00062 -0.00045 0.00017 -3.13516 D72 -0.00242 0.00001 0.00031 -0.00016 0.00015 -0.00227 D73 3.14129 -0.00001 0.00019 -0.00076 -0.00057 3.14072 D74 0.00860 -0.00001 0.00031 -0.00092 -0.00061 0.00799 D75 0.00041 -0.00002 -0.00031 -0.00009 -0.00040 0.00001 D76 -3.13229 -0.00002 -0.00019 -0.00025 -0.00044 -3.13272 D77 3.13584 -0.00001 -0.00042 0.00054 0.00012 3.13595 D78 -0.00413 -0.00001 -0.00031 0.00042 0.00012 -0.00401 D79 0.00280 0.00000 -0.00012 0.00026 0.00014 0.00294 D80 -3.13716 0.00000 -0.00000 0.00014 0.00014 -3.13702 D81 0.00105 0.00001 0.00013 0.00022 0.00035 0.00140 D82 -3.13967 0.00000 0.00017 -0.00020 -0.00003 -3.13970 D83 3.13360 0.00001 -0.00000 0.00038 0.00038 3.13398 D84 -0.00712 0.00000 0.00004 -0.00004 0.00001 -0.00711 D85 0.00502 0.00001 0.00074 -0.00065 0.00009 0.00510 D86 -3.12584 -0.00001 0.00026 -0.00067 -0.00040 -3.12625 D87 3.13822 0.00002 0.00019 0.00027 0.00046 3.13868 D88 0.00736 -0.00000 -0.00029 0.00026 -0.00003 0.00733 D89 -2.95284 -0.00001 -0.00006 -0.00029 -0.00035 -2.95319 D90 0.18844 0.00000 -0.00004 0.00008 0.00004 0.18848 D91 0.19746 -0.00001 0.00052 -0.00125 -0.00073 0.19673 D92 -2.94445 -0.00000 0.00054 -0.00088 -0.00034 -2.94479 D93 3.14082 0.00001 -0.00006 0.00030 0.00024 3.14106 D94 -0.00119 -0.00001 -0.00009 -0.00011 -0.00020 -0.00139 D95 -0.00241 0.00001 -0.00018 0.00042 0.00024 -0.00217 D96 3.13877 -0.00001 -0.00020 0.00000 -0.00020 3.13857 D97 3.14052 -0.00002 0.00005 -0.00054 -0.00048 3.14004 D98 -0.00065 0.00000 0.00008 -0.00011 -0.00003 -0.00068 D99 -0.00192 -0.00001 0.00001 -0.00013 -0.00011 -0.00204 D100 3.14009 0.00001 0.00004 0.00030 0.00033 3.14042 D101 -3.13360 0.00001 0.00002 0.00027 0.00029 -3.13332 D102 0.02121 0.00000 0.00002 0.00030 0.00032 0.02153 D103 0.00831 -0.00000 -0.00000 -0.00010 -0.00010 0.00820 D104 -3.12007 -0.00001 -0.00000 -0.00007 -0.00007 -3.12014 D105 3.13536 -0.00001 -0.00002 -0.00028 -0.00030 3.13506 D106 -0.00335 -0.00001 -0.00001 -0.00031 -0.00032 -0.00367 D107 -0.00654 0.00000 0.00000 0.00008 0.00008 -0.00646 D108 3.13793 0.00000 0.00001 0.00005 0.00006 3.13799 D109 -0.00463 0.00000 0.00000 0.00009 0.00009 -0.00454 D110 -3.13942 -0.00000 0.00001 -0.00001 0.00000 -3.13942 D111 3.12392 0.00000 0.00000 0.00005 0.00006 3.12397 D112 -0.01087 0.00000 0.00001 -0.00005 -0.00004 -0.01091 D113 0.00114 -0.00000 0.00000 -0.00005 -0.00005 0.00109 D114 -3.13884 0.00000 0.00000 0.00004 0.00004 -3.13880 D115 3.13981 -0.00000 -0.00001 -0.00002 -0.00003 3.13979 D116 -0.00017 0.00000 -0.00001 0.00007 0.00006 -0.00010 D117 -0.00089 -0.00000 -0.00000 -0.00006 -0.00006 -0.00095 D118 -3.13911 -0.00000 0.00000 -0.00019 -0.00018 -3.13930 D119 3.13394 0.00000 -0.00001 0.00004 0.00003 3.13397 D120 -0.00429 -0.00000 -0.00001 -0.00009 -0.00009 -0.00438 D121 0.00262 0.00000 0.00000 0.00004 0.00004 0.00266 D122 3.14085 0.00000 -0.00000 0.00017 0.00016 3.14101 D123 -3.14057 -0.00000 0.00000 -0.00005 -0.00005 -3.14062 D124 -0.00235 0.00000 -0.00000 0.00008 0.00008 -0.00227 Item Value Threshold Converged? Maximum Force 0.000330 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.024710 0.000006 NO RMS Displacement 0.005494 0.000004 NO Predicted change in Energy=-2.377248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756320 -1.553602 2.611494 2 9 0 -3.551469 -0.925469 1.742092 3 9 0 -6.942154 -0.985536 -1.481923 4 8 0 -0.785579 0.303701 -1.226565 5 7 0 -2.200615 2.004852 0.780124 6 7 0 1.569067 -1.037660 0.238066 7 7 0 -1.990682 2.742254 -0.329941 8 7 0 -3.825498 3.467607 0.759185 9 7 0 8.695632 0.786146 -1.727862 10 6 0 -1.506703 -0.181043 -0.119391 11 6 0 -0.867735 -1.539267 0.288787 12 6 0 -1.385635 0.833591 1.042972 13 6 0 -2.977110 -0.398555 -0.489296 14 6 0 -0.783291 -2.492784 -0.905727 15 6 0 0.498246 -1.350985 0.898078 16 6 0 -3.933479 -0.765056 0.455743 17 6 0 -3.423983 -0.238100 -1.801489 18 6 0 2.668349 -0.933616 1.066861 19 6 0 -5.269723 -0.968455 0.158453 20 6 0 -4.756647 -0.433128 -2.153573 21 6 0 -3.303415 2.439718 1.407884 22 6 0 2.414709 -1.175890 2.389513 23 6 0 -5.654378 -0.795064 -1.162422 24 6 0 3.973240 -0.573936 0.480772 25 6 0 -2.988842 3.608453 -0.297969 26 6 0 5.157651 -0.670622 1.223428 27 6 0 4.033451 -0.126057 -0.845095 28 6 0 6.375012 -0.319698 0.661884 29 6 0 5.246378 0.225881 -1.418009 30 6 0 6.420546 0.130734 -0.663058 31 6 0 7.681359 0.493528 -1.251774 32 1 0 -1.519915 -1.970828 1.055281 33 1 0 -0.340931 1.142839 1.126720 34 1 0 -1.716428 0.407996 1.990266 35 1 0 -0.124264 -2.075288 -1.667647 36 1 0 -1.773157 -2.652203 -1.339370 37 1 0 -0.384044 -3.457210 -0.584761 38 1 0 -1.026000 1.239342 -1.345578 39 1 0 -2.700271 0.038501 -2.559125 40 1 0 -5.978286 -1.248759 0.927563 41 1 0 -5.100462 -0.309568 -3.173287 42 1 0 -3.672235 1.987193 2.317933 43 1 0 3.093455 -1.145625 3.228916 44 1 0 -3.109609 4.365123 -1.059791 45 1 0 5.135004 -1.034025 2.245007 46 1 0 3.116353 -0.055555 -1.417909 47 1 0 7.289434 -0.397759 1.238943 48 1 0 5.289935 0.574700 -2.443626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439308 0.000000 3 F 8.737577 4.679169 0.000000 4 O 4.534062 4.239568 6.295297 0.000000 5 N 4.975939 3.367042 6.044955 2.987146 0.000000 6 N 2.561233 5.338031 8.683431 3.080382 4.874547 7 N 5.886632 4.492390 6.304011 2.864044 1.349103 8 N 7.045327 4.510024 5.879336 4.816078 2.186398 9 N 9.345432 12.843742 15.739749 9.506704 11.247374 10 C 3.803015 2.863627 5.661081 1.407420 2.463488 11 C 2.834206 3.113082 6.351425 2.387378 3.818214 12 C 3.570282 2.876438 6.368612 2.406585 1.450908 13 C 4.988740 2.363603 4.129338 2.416514 2.826789 14 C 3.952633 4.138869 6.366741 2.814830 5.007956 15 C 1.744548 4.158560 7.820327 2.983338 4.308063 16 C 5.221425 1.351429 3.585427 3.725812 3.283357 17 C 6.219316 3.611883 3.610860 2.754136 3.632106 18 C 2.534981 6.256368 9.942875 4.326705 5.694174 19 C 6.532457 2.337126 2.342680 4.862530 4.318154 20 C 7.372525 4.107440 2.352172 4.143868 4.591691 21 C 5.820372 3.390827 5.772675 4.224026 1.341402 22 C 1.715284 6.006426 10.127939 5.050451 5.831678 23 C 7.477624 3.588235 1.340421 4.991653 4.851957 24 C 3.980991 7.637784 11.098081 5.131433 6.697480 25 C 7.009851 5.003483 6.175367 4.078976 2.086893 26 C 4.698733 8.728272 12.402555 6.501827 7.842114 27 C 4.972472 8.053795 11.027609 4.853170 6.785696 28 C 6.073977 10.003441 13.505042 7.431617 8.885881 29 C 6.289998 9.418809 12.248752 6.035496 7.965816 30 C 6.755971 10.312197 13.434224 7.230194 8.939771 31 C 8.189735 11.711244 14.699924 8.469104 10.201280 32 H 2.788749 2.385728 6.067033 3.304475 4.042906 33 H 3.267920 3.868350 7.410205 2.537680 2.078850 34 H 3.216873 2.281906 6.426993 3.350427 2.061269 35 H 4.399844 4.969320 6.906930 2.508282 5.191373 36 H 4.818143 3.954670 5.432922 3.118557 5.134504 37 H 3.891041 4.675099 7.065613 3.836352 5.915823 38 H 5.160970 4.538514 6.322148 0.973340 2.546435 39 H 6.420133 4.489348 4.494730 2.347784 3.907272 40 H 6.948630 2.580196 2.608438 5.832204 4.987837 41 H 8.325455 5.190344 2.590266 4.773263 5.421726 42 H 5.677631 2.971494 5.828242 4.871386 2.128576 43 H 2.451501 6.812792 11.087429 6.082661 6.629423 44 H 7.965867 6.003012 6.595162 4.682315 3.127689 45 H 4.424607 8.701697 12.639229 6.992470 8.074154 46 H 4.904079 7.429820 10.101611 3.923105 6.111201 47 H 6.775061 10.865396 14.501266 8.472108 9.800208 48 H 7.116008 9.896524 12.368638 6.202141 8.279265 6 7 8 9 10 6 N 0.000000 7 N 5.223237 0.000000 8 N 7.047718 2.253637 0.000000 9 N 7.614398 10.953440 13.044322 0.000000 10 C 3.212777 2.970560 4.411502 10.373537 0.000000 11 C 2.488411 4.469369 5.834246 10.046512 1.555527 12 C 3.588833 2.427750 3.601598 10.455224 1.547652 13 C 4.648144 3.295924 4.150382 11.797901 1.531743 14 C 2.993199 5.403234 6.895884 10.063661 2.546723 15 C 1.296321 4.945443 6.475560 8.869049 2.534528 16 C 5.513594 4.085704 4.244899 12.910027 2.561463 17 C 5.452489 3.619712 4.522226 12.163041 2.551210 18 C 1.380632 6.096692 7.850827 6.862667 4.405068 19 C 6.839604 4.975942 4.703755 14.200984 3.854547 20 C 6.789702 4.589035 4.956504 13.514128 3.842340 21 C 6.099321 2.198825 1.322852 12.511768 3.525497 22 C 2.315802 6.492670 7.947341 7.762238 4.760441 23 C 7.361955 5.160262 5.020730 14.447931 4.320664 24 C 2.460486 6.871880 8.788168 5.387845 5.526693 25 C 6.530562 1.321985 1.355509 12.105244 4.072947 26 C 3.739463 8.072134 9.901385 4.832142 6.815898 27 C 2.842084 6.691993 8.789267 4.831907 5.587752 28 C 4.877724 8.963487 10.881339 3.509851 7.921556 29 C 4.226315 7.738932 9.876634 3.508170 6.888839 30 C 5.070899 8.813613 10.869173 2.596033 7.951985 31 C 6.474896 9.972709 12.053915 1.158030 9.282124 32 H 3.328731 4.934937 5.914386 10.940941 2.140878 33 H 3.031893 2.720601 4.204978 9.483425 2.159741 34 H 3.994322 3.302626 3.914711 11.062480 2.200365 35 H 2.752415 5.336823 7.093118 9.272648 2.810053 36 H 4.033053 5.492397 6.787349 11.025820 2.768750 37 H 3.216506 6.409335 7.848751 10.087282 3.494311 38 H 3.798295 2.054476 4.151190 9.739695 1.937035 39 H 5.216287 3.575339 4.902660 11.450614 2.724904 40 H 7.581722 5.780180 5.187191 15.050448 4.714995 41 H 7.526624 5.202784 5.599724 13.914814 4.717828 42 H 6.398971 3.226294 2.155182 13.068095 3.915523 43 H 3.358659 7.323218 8.674871 7.725656 5.770878 44 H 7.263918 2.101995 2.150978 12.353910 4.911342 45 H 4.091910 8.465581 10.137207 5.636912 7.101425 46 H 2.469996 5.923953 8.083422 5.650918 4.803597 47 H 5.842416 9.921776 11.777646 3.490123 8.903037 48 H 4.861691 7.885007 10.085536 3.486517 7.222708 11 12 13 14 15 11 C 0.000000 12 C 2.543122 0.000000 13 C 2.521131 2.529589 0.000000 14 C 1.530748 3.901925 3.061381 0.000000 15 C 1.507511 2.888317 3.861351 2.489931 0.000000 16 C 3.166396 3.064640 1.393579 3.842178 4.492122 17 C 3.549182 3.659829 1.395454 3.585978 4.889791 18 C 3.670981 4.422485 5.880402 4.270355 2.216311 19 C 4.440756 4.372172 2.449579 4.856349 5.827765 20 C 4.723590 4.815205 2.436753 4.646166 6.145644 21 C 4.797629 2.527981 3.429513 6.002783 5.392769 22 C 3.914018 4.504864 6.161453 4.777031 2.434721 23 C 5.056856 5.073307 2.788921 5.164845 6.512256 24 C 4.940016 5.569088 7.019911 5.313092 3.585182 25 C 5.598428 3.473939 4.011590 6.516050 6.179509 26 C 6.159007 6.716384 8.317558 6.568742 4.720042 27 C 5.225368 5.818265 7.024871 5.367129 4.127563 28 C 7.354178 7.855122 9.423036 7.643364 5.971241 29 C 6.588723 7.099953 8.299288 6.634040 5.513214 30 C 7.537503 8.021285 9.414153 7.670529 6.301292 31 C 8.921468 9.359054 10.722880 8.982657 7.721477 32 H 1.095033 2.807658 2.642192 2.158844 2.117047 33 H 2.858907 1.092728 3.454973 4.188589 2.641146 34 H 2.721607 1.089918 2.896217 4.203813 3.031777 35 H 2.160486 4.171341 3.512645 1.090477 2.737714 36 H 2.170094 4.239868 2.692779 1.092380 3.443633 37 H 2.162302 4.697199 4.011045 1.092033 2.722762 38 H 3.227517 2.449315 2.687519 3.765786 3.750615 39 H 3.736060 3.916062 2.133507 3.579935 4.910543 40 H 5.158504 5.044000 3.425987 5.647700 6.477405 41 H 5.604828 5.734422 3.423500 5.342866 7.000435 42 H 4.941516 2.860920 3.749070 6.229621 5.527416 43 H 4.948771 5.362638 7.157861 5.825742 3.494293 44 H 6.458056 4.457064 4.799547 7.243368 7.037312 45 H 6.333636 6.888513 8.584092 6.861584 4.838823 46 H 4.581176 5.207151 6.173352 4.627056 3.727791 47 H 8.291275 8.764214 10.410992 8.611483 6.866227 48 H 7.060583 7.535690 8.550477 6.975576 6.151060 16 17 18 19 20 16 C 0.000000 17 C 2.373260 0.000000 18 C 6.632195 6.769615 0.000000 19 C 1.383944 2.789542 7.989957 0.000000 20 C 2.756141 1.392117 8.108776 2.428021 0.000000 21 C 3.402077 4.181546 6.867142 4.128328 4.800949 22 C 6.648891 7.248054 1.368370 8.004446 8.521718 23 C 2.362382 2.386058 8.617231 1.386626 1.385388 24 C 7.909068 7.748575 1.474995 9.256992 9.119787 25 C 4.537400 4.152817 7.382205 5.134085 4.785685 26 C 9.123974 9.109426 2.508048 10.485848 10.476346 27 C 8.097683 7.519346 2.484196 9.394987 8.892256 28 C 10.320166 10.104215 3.778922 11.673653 11.482747 29 C 9.421395 8.691231 3.763675 10.700469 10.051659 30 C 10.452751 9.916997 4.266667 11.770535 11.290227 31 C 11.806952 11.142984 5.704654 13.109411 12.505036 32 H 2.763806 3.845642 4.314800 3.983731 4.810166 33 H 4.122702 4.470639 3.656640 5.448678 5.722110 34 H 2.940430 4.208396 4.677486 4.228009 5.207862 35 H 4.553637 3.779063 4.071810 5.570948 4.938804 36 H 3.383895 2.960857 5.335772 4.159862 3.806367 37 H 4.574805 4.591768 4.291094 5.533184 5.543095 38 H 3.964316 2.853246 4.918315 5.014545 4.167462 39 H 3.354986 1.083642 6.550943 3.873148 2.148392 40 H 2.153559 3.872159 8.653497 1.082664 3.413364 41 H 3.839163 2.167376 8.872582 3.400481 1.083186 42 H 3.333298 4.688625 7.092201 3.993894 5.198873 43 H 7.563936 8.282848 2.213627 8.910773 9.544786 44 H 5.412425 4.673180 8.123058 5.881944 5.189635 45 H 9.247227 9.500731 2.735416 10.612086 10.842202 46 H 7.328990 6.554118 2.673159 8.581642 7.916306 47 H 11.256202 11.137641 4.655232 12.618462 12.514731 48 H 9.760771 8.775269 4.633708 10.984467 10.101171 21 22 23 24 25 21 C 0.000000 22 C 6.836166 0.000000 23 C 4.753663 8.824479 0.000000 24 C 7.930407 2.536662 9.769340 0.000000 25 C 2.091610 7.701354 5.219513 8.159007 0.000000 26 C 9.016533 3.023041 11.072837 1.401326 9.326868 27 C 8.092510 3.766319 9.716084 1.400766 7.972358 28 C 10.091721 4.404743 12.176217 2.421972 10.199678 29 C 9.272848 4.947780 10.951444 2.421974 8.973022 30 C 10.206647 5.203093 12.120654 2.791812 10.038147 31 C 11.468509 6.616912 13.398147 4.229817 11.156419 32 H 4.770547 4.230055 4.836777 5.697026 5.925994 33 H 3.246114 3.816373 6.101504 4.687925 3.888499 34 H 2.643027 4.442341 5.185966 5.967837 4.134971 35 H 6.320694 4.869892 5.698805 4.864083 6.510509 36 H 5.984710 5.798473 4.306292 6.375984 6.462059 37 H 6.875110 4.678007 5.932717 5.332405 7.535968 38 H 3.769493 5.623409 5.059074 5.622805 3.250064 39 H 4.676194 7.219888 3.372293 7.358790 4.235641 40 H 4.581540 8.519682 2.163052 9.984381 5.833627 41 H 5.636939 9.390051 2.141520 9.785402 5.298800 42 H 1.081201 6.860110 4.876753 8.269693 3.152531 43 H 7.555844 1.079911 9.794453 2.941622 8.487314 44 H 3.135947 8.550942 5.754469 8.771225 1.080513 45 H 9.163765 2.727822 11.317174 2.161921 9.696195 46 H 7.444792 4.030374 8.805559 2.146617 7.207817 47 H 10.967601 5.068751 13.170675 3.406319 11.137989 48 H 9.599900 5.889883 11.103860 3.406634 9.074450 26 27 28 29 30 26 C 0.000000 27 C 2.416436 0.000000 28 C 1.385802 2.791306 0.000000 29 C 2.790839 1.386825 2.428462 0.000000 30 C 2.407469 2.407759 1.400155 1.399170 0.000000 31 C 3.721690 3.722434 2.455599 2.455281 1.438004 32 H 6.805049 6.152599 8.075324 7.531627 8.391673 33 H 5.790717 4.963202 6.889048 6.207615 7.067195 34 H 7.000316 6.433164 8.231983 7.754365 8.563139 35 H 6.183044 4.665050 7.123861 5.848204 6.979275 36 H 7.650535 6.351567 8.708516 7.587056 8.679798 37 H 6.461037 5.538828 7.555325 6.779463 7.692979 38 H 6.963138 5.264299 7.825311 6.354138 7.559491 39 H 8.749714 6.950394 9.636594 8.030347 9.316269 40 H 11.154858 10.229254 12.391033 11.561546 12.576331 41 H 11.166483 9.427752 12.099386 10.508321 11.799523 42 H 9.285946 8.593495 10.440853 9.828588 10.686299 43 H 2.916936 4.303565 4.247402 5.301888 5.276939 44 H 9.945823 8.440384 10.717730 9.331889 10.436058 45 H 1.084527 3.403904 2.134048 3.875236 3.386167 46 H 3.394387 1.083584 3.874811 2.148537 3.394436 47 H 2.149231 3.875367 1.084094 3.409165 2.156822 48 H 3.874999 2.150608 3.409037 1.084188 2.155415 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.392615 3.330169 0.000000 34 H 9.941657 2.563516 1.782610 0.000000 35 H 8.227972 3.061550 4.267525 4.699150 0.000000 36 H 9.964495 2.502550 4.747127 4.522666 1.777482 37 H 9.005774 2.487825 4.908307 4.831752 1.774778 38 H 8.739745 4.038969 2.567273 3.506520 3.450164 39 H 10.473512 4.300532 4.513480 4.669200 3.449441 40 H 13.941699 4.518270 6.126921 4.694422 6.456611 41 H 12.950372 5.784539 6.576677 6.215212 5.490652 42 H 11.994913 4.678964 3.637239 2.535036 6.706467 43 H 6.619084 5.166123 4.631555 5.204130 5.932480 44 H 11.466084 6.866217 4.778025 5.186777 7.124652 45 H 4.587464 6.825027 5.997931 7.006172 6.637243 46 H 4.600910 5.592845 4.456917 5.931806 3.826655 47 H 2.674261 8.950581 7.785147 9.072998 8.137893 48 H 2.673203 8.068216 6.691548 8.293149 6.077675 36 37 38 39 40 36 H 0.000000 37 H 1.774009 0.000000 38 H 3.962626 4.800891 0.000000 39 H 3.096325 4.634978 2.391212 0.000000 40 H 4.979131 6.201607 5.990238 4.955746 0.000000 41 H 4.463424 6.233195 4.726614 2.501853 4.297630 42 H 6.205349 6.991378 4.580737 5.341143 4.209797 43 H 6.842727 5.655135 6.601816 8.274710 9.359665 44 H 7.148925 8.297184 3.767440 4.597305 6.610186 45 H 7.949147 6.658776 7.484549 9.253190 11.193167 46 H 5.536791 4.951583 4.340632 5.928266 9.467705 47 H 9.688177 8.459811 8.860378 10.696254 13.298630 48 H 7.843439 7.204562 6.445036 8.009009 11.902215 41 42 43 44 45 41 H 0.000000 42 H 6.121148 0.000000 43 H 10.432040 7.511258 0.000000 44 H 5.503008 4.168947 9.340201 0.000000 45 H 11.603772 9.311312 2.269021 10.394524 0.000000 46 H 8.406065 8.013381 4.773024 7.644164 4.295266 47 H 13.152379 11.269889 4.703779 11.666590 2.461416 48 H 10.453453 10.246369 6.321533 9.318511 4.959363 46 47 48 46 H 0.000000 47 H 4.958888 0.000000 48 H 2.484708 4.301743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895199 0.0617710 0.0598143 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7869484182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000441 -0.000092 0.000898 Rot= 1.000000 0.000063 -0.000028 0.000020 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3687 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2634 2175. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242583 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009020 0.000011120 0.000002311 2 9 -0.000028330 0.000000127 0.000007126 3 9 0.000013174 0.000002689 0.000004591 4 8 0.000097068 -0.000022187 0.000044704 5 7 -0.000003446 0.000010134 -0.000074913 6 7 -0.000028165 0.000047690 -0.000036963 7 7 0.000061754 -0.000010462 -0.000011133 8 7 -0.000052046 0.000011288 0.000030994 9 7 0.000067625 -0.000003202 0.000048101 10 6 -0.000053103 0.000035400 0.000000501 11 6 0.000005986 -0.000047860 0.000004444 12 6 0.000023014 0.000027152 0.000038586 13 6 0.000009546 -0.000018419 -0.000045577 14 6 -0.000007963 -0.000000896 -0.000020177 15 6 -0.000014091 -0.000050853 0.000032439 16 6 -0.000070879 -0.000027865 0.000006412 17 6 -0.000016903 -0.000001644 -0.000031402 18 6 -0.000002698 -0.000025129 0.000011056 19 6 0.000052280 -0.000000197 0.000056702 20 6 0.000003840 0.000005169 0.000000228 21 6 -0.000014477 0.000014945 0.000030081 22 6 0.000005564 0.000000643 -0.000013313 23 6 -0.000021391 0.000007200 -0.000034051 24 6 0.000012719 -0.000007417 0.000031357 25 6 0.000005773 -0.000044867 0.000046716 26 6 0.000037251 -0.000009833 0.000042303 27 6 0.000025926 0.000033459 -0.000096011 28 6 -0.000011452 -0.000024953 0.000059676 29 6 -0.000028578 0.000008834 -0.000041197 30 6 0.000050810 -0.000004681 0.000043197 31 6 -0.000148624 0.000016995 -0.000107796 32 1 0.000026301 0.000024279 -0.000022409 33 1 -0.000001050 0.000001271 0.000008657 34 1 0.000017294 0.000020528 -0.000017089 35 1 0.000001488 -0.000003904 -0.000008354 36 1 0.000007355 0.000008745 0.000002203 37 1 -0.000007881 0.000012398 -0.000001121 38 1 -0.000042524 -0.000004029 0.000007259 39 1 -0.000008208 0.000007975 0.000005413 40 1 -0.000013607 -0.000004326 0.000003839 41 1 -0.000004255 0.000003395 -0.000011874 42 1 0.000007304 0.000004559 0.000001390 43 1 0.000009527 -0.000007454 0.000006597 44 1 0.000006800 -0.000009400 0.000004886 45 1 0.000003415 0.000005592 -0.000007947 46 1 0.000030651 0.000007072 0.000001340 47 1 -0.000002684 -0.000006315 0.000012398 48 1 -0.000009133 0.000007233 -0.000014182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148624 RMS 0.000031627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164371 RMS 0.000023851 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= -1.37D-06 DEPred=-2.38D-06 R= 5.78D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 5.4854D-01 5.1533D-02 Trust test= 5.78D-01 RLast= 1.72D-02 DXMaxT set to 3.26D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00325 0.00392 0.00545 0.00675 0.00925 Eigenvalues --- 0.00978 0.01092 0.01263 0.01468 0.01490 Eigenvalues --- 0.01579 0.01705 0.01726 0.01780 0.01931 Eigenvalues --- 0.02052 0.02100 0.02106 0.02149 0.02154 Eigenvalues --- 0.02180 0.02184 0.02186 0.02196 0.02207 Eigenvalues --- 0.02211 0.02216 0.02237 0.02240 0.02271 Eigenvalues --- 0.02275 0.02286 0.02399 0.02476 0.02498 Eigenvalues --- 0.02550 0.02685 0.02805 0.03922 0.04896 Eigenvalues --- 0.05009 0.05453 0.05641 0.05665 0.05719 Eigenvalues --- 0.06002 0.06755 0.07524 0.09166 0.12569 Eigenvalues --- 0.14252 0.15884 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16003 0.16022 0.16055 0.16178 0.16858 Eigenvalues --- 0.17195 0.18746 0.19928 0.21885 0.22179 Eigenvalues --- 0.22509 0.22588 0.23259 0.23543 0.23801 Eigenvalues --- 0.24141 0.24384 0.24615 0.24871 0.24987 Eigenvalues --- 0.25000 0.25000 0.25139 0.25606 0.26687 Eigenvalues --- 0.27803 0.28074 0.28677 0.29276 0.29687 Eigenvalues --- 0.30095 0.31803 0.32663 0.33840 0.34322 Eigenvalues --- 0.34458 0.34568 0.34610 0.34840 0.35194 Eigenvalues --- 0.35358 0.35462 0.35482 0.35514 0.35566 Eigenvalues --- 0.35624 0.35705 0.35846 0.35991 0.36068 Eigenvalues --- 0.36790 0.38901 0.39853 0.41898 0.42473 Eigenvalues --- 0.42984 0.43448 0.45110 0.45623 0.46355 Eigenvalues --- 0.46601 0.46860 0.47168 0.47471 0.47623 Eigenvalues --- 0.47947 0.48131 0.49189 0.49489 0.52355 Eigenvalues --- 0.52809 0.53400 0.54901 0.56646 0.60311 Eigenvalues --- 0.62064 0.65489 1.29398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.52765120D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90771 0.24462 -0.11308 -0.03699 0.00668 RFO-DIIS coefs: -0.00568 -0.00326 Iteration 1 RMS(Cart)= 0.00241357 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000269 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 3.29672 0.00000 -0.00006 0.00003 -0.00003 3.29669 R2 3.24142 0.00000 0.00002 0.00009 0.00011 3.24153 R3 2.55383 -0.00000 -0.00000 0.00005 0.00005 2.55388 R4 2.53303 -0.00001 0.00000 -0.00009 -0.00009 2.53294 R5 2.65964 -0.00002 0.00001 -0.00003 -0.00001 2.65962 R6 1.83935 0.00000 0.00001 0.00000 0.00001 1.83936 R7 2.54943 -0.00004 -0.00001 0.00005 0.00004 2.54947 R8 2.74182 -0.00002 0.00006 -0.00016 -0.00010 2.74172 R9 2.53488 0.00004 -0.00000 0.00003 0.00003 2.53491 R10 2.44969 0.00003 -0.00001 -0.00001 -0.00003 2.44966 R11 2.60902 0.00003 -0.00006 0.00004 -0.00003 2.60899 R12 2.49819 0.00001 0.00002 -0.00001 0.00001 2.49820 R13 2.49983 -0.00002 -0.00002 -0.00003 -0.00005 2.49978 R14 2.56154 0.00003 -0.00006 0.00005 -0.00001 2.56153 R15 2.18836 0.00004 -0.00002 0.00001 -0.00001 2.18835 R16 2.93952 0.00001 -0.00008 0.00021 0.00013 2.93965 R17 2.92464 0.00005 0.00001 0.00006 0.00007 2.92470 R18 2.89458 0.00009 -0.00013 0.00029 0.00016 2.89474 R19 2.89269 0.00000 -0.00007 0.00015 0.00008 2.89277 R20 2.84878 0.00000 -0.00000 0.00004 0.00003 2.84882 R21 2.06931 -0.00004 0.00005 -0.00006 -0.00000 2.06931 R22 2.06496 0.00000 -0.00001 0.00002 0.00001 2.06497 R23 2.05965 -0.00003 0.00004 -0.00008 -0.00005 2.05960 R24 2.63348 0.00008 -0.00005 0.00016 0.00011 2.63359 R25 2.63703 0.00004 -0.00006 0.00007 0.00000 2.63703 R26 2.06070 0.00000 -0.00002 0.00001 -0.00001 2.06070 R27 2.06430 -0.00001 0.00003 -0.00006 -0.00003 2.06427 R28 2.06364 -0.00001 0.00001 -0.00003 -0.00002 2.06362 R29 2.61527 -0.00003 0.00001 -0.00008 -0.00007 2.61521 R30 2.63072 -0.00000 0.00002 -0.00001 0.00001 2.63073 R31 2.04779 -0.00001 0.00001 -0.00000 0.00000 2.04779 R32 2.58585 -0.00000 0.00002 -0.00002 -0.00001 2.58584 R33 2.78734 0.00003 -0.00002 0.00011 0.00008 2.78742 R34 2.62034 0.00004 -0.00002 0.00009 0.00008 2.62042 R35 2.04594 0.00001 -0.00001 0.00003 0.00002 2.04596 R36 2.61800 0.00000 -0.00002 0.00000 -0.00002 2.61799 R37 2.04693 0.00001 -0.00002 0.00004 0.00002 2.04694 R38 2.04317 -0.00001 0.00000 0.00001 0.00001 2.04318 R39 2.04074 0.00001 -0.00002 0.00003 0.00001 2.04075 R40 2.64812 0.00003 -0.00004 0.00004 0.00000 2.64812 R41 2.64706 0.00010 -0.00009 0.00022 0.00013 2.64719 R42 2.04187 -0.00001 -0.00000 0.00001 0.00001 2.04188 R43 2.61879 -0.00003 0.00002 -0.00010 -0.00008 2.61871 R44 2.04946 -0.00001 0.00001 0.00001 0.00003 2.04948 R45 2.62072 -0.00004 0.00004 -0.00010 -0.00006 2.62066 R46 2.04768 -0.00003 0.00003 -0.00007 -0.00004 2.04764 R47 2.64591 0.00007 -0.00006 0.00016 0.00010 2.64601 R48 2.04864 0.00001 -0.00000 0.00003 0.00002 2.04867 R49 2.64405 0.00002 -0.00003 0.00003 -0.00000 2.64404 R50 2.04882 0.00001 -0.00001 0.00005 0.00004 2.04886 R51 2.71743 -0.00004 0.00005 -0.00009 -0.00004 2.71740 A1 1.56114 0.00000 -0.00002 0.00004 0.00002 1.56116 A2 1.87623 -0.00006 0.00001 -0.00020 -0.00019 1.87604 A3 2.09774 -0.00001 0.00009 -0.00008 0.00001 2.09775 A4 1.91325 0.00004 -0.00006 0.00014 0.00008 1.91333 A5 2.26362 -0.00003 -0.00002 -0.00008 -0.00010 2.26352 A6 1.95012 -0.00001 -0.00000 0.00009 0.00009 1.95020 A7 1.79338 -0.00005 0.00001 -0.00001 -0.00001 1.79337 A8 1.79218 -0.00004 -0.00005 0.00023 0.00017 1.79236 A9 1.87202 -0.00003 -0.00000 -0.00007 -0.00007 1.87195 A10 1.90175 -0.00003 0.00011 -0.00043 -0.00032 1.90143 A11 1.92921 0.00001 0.00012 -0.00015 -0.00003 1.92918 A12 1.92115 0.00002 0.00012 -0.00009 0.00003 1.92118 A13 1.91102 -0.00001 -0.00019 0.00025 0.00006 1.91109 A14 1.92790 0.00003 -0.00015 0.00047 0.00032 1.92822 A15 1.94099 -0.00002 -0.00014 0.00016 0.00002 1.94100 A16 1.94896 -0.00000 0.00010 -0.00019 -0.00009 1.94886 A17 1.85787 0.00001 0.00002 -0.00004 -0.00002 1.85785 A18 1.92112 0.00000 0.00000 -0.00006 -0.00005 1.92107 A19 1.91090 0.00000 -0.00005 0.00016 0.00011 1.91101 A20 1.88176 0.00001 0.00006 -0.00002 0.00004 1.88180 A21 1.92755 -0.00001 0.00011 -0.00022 -0.00011 1.92744 A22 1.89910 0.00000 0.00010 -0.00001 0.00009 1.89919 A23 1.87779 -0.00000 -0.00012 0.00011 -0.00001 1.87779 A24 1.89430 0.00000 -0.00002 -0.00009 -0.00011 1.89418 A25 1.95307 0.00002 -0.00009 0.00023 0.00014 1.95321 A26 1.91141 -0.00001 0.00002 -0.00002 0.00000 1.91141 A27 2.13219 0.00006 -0.00016 0.00026 0.00010 2.13229 A28 2.11550 -0.00003 0.00011 -0.00019 -0.00008 2.11542 A29 2.03549 -0.00003 0.00005 -0.00007 -0.00002 2.03547 A30 1.91780 0.00001 -0.00006 -0.00003 -0.00009 1.91771 A31 1.92911 -0.00001 -0.00005 0.00009 0.00003 1.92914 A32 1.91870 -0.00001 0.00003 -0.00003 0.00000 1.91871 A33 1.90301 -0.00000 0.00002 0.00003 0.00005 1.90306 A34 1.89920 -0.00000 0.00002 -0.00003 -0.00000 1.89919 A35 1.89556 0.00001 0.00004 -0.00003 0.00001 1.89557 A36 1.98879 0.00000 0.00003 -0.00008 -0.00005 1.98874 A37 2.11355 0.00005 0.00001 0.00021 0.00022 2.11377 A38 2.18084 -0.00005 -0.00004 -0.00013 -0.00017 2.18066 A39 2.07454 0.00003 -0.00009 0.00015 0.00006 2.07460 A40 2.04874 -0.00004 0.00011 -0.00015 -0.00004 2.04870 A41 2.15987 0.00001 -0.00002 0.00000 -0.00002 2.15986 A42 2.12736 0.00001 -0.00003 0.00005 0.00002 2.12738 A43 2.06340 -0.00001 0.00001 -0.00011 -0.00009 2.06330 A44 2.09239 -0.00001 0.00002 0.00006 0.00008 2.09247 A45 2.00349 -0.00000 -0.00000 -0.00002 -0.00002 2.00347 A46 2.07629 0.00005 -0.00007 0.00015 0.00008 2.07637 A47 2.20338 -0.00004 0.00007 -0.00013 -0.00006 2.20332 A48 2.04215 0.00000 -0.00000 0.00003 0.00003 2.04218 A49 2.11455 0.00001 -0.00000 0.00005 0.00005 2.11460 A50 2.12648 -0.00001 0.00000 -0.00008 -0.00008 2.12640 A51 2.06688 -0.00000 0.00001 -0.00000 0.00000 2.06688 A52 2.12465 0.00000 -0.00000 0.00003 0.00003 2.12468 A53 2.09166 0.00000 -0.00000 -0.00003 -0.00003 2.09163 A54 1.92503 0.00000 0.00008 -0.00023 -0.00015 1.92488 A55 2.13965 -0.00000 0.00000 0.00010 0.00010 2.13975 A56 2.21848 -0.00000 -0.00008 0.00013 0.00005 2.21853 A57 1.92121 0.00001 -0.00001 -0.00003 -0.00004 1.92117 A58 2.10977 -0.00000 -0.00000 0.00008 0.00007 2.10984 A59 2.25216 -0.00001 0.00001 -0.00005 -0.00004 2.25213 A60 2.06666 -0.00000 -0.00001 -0.00001 -0.00002 2.06665 A61 2.08190 -0.00000 0.00001 0.00003 0.00004 2.08194 A62 2.13462 0.00001 -0.00000 -0.00002 -0.00002 2.13460 A63 2.11803 -0.00005 0.00009 -0.00018 -0.00010 2.11793 A64 2.08530 0.00004 -0.00006 0.00011 0.00005 2.08535 A65 2.07986 0.00001 -0.00003 0.00007 0.00004 2.07990 A66 2.00073 0.00006 0.00003 -0.00013 -0.00010 2.00063 A67 2.12490 -0.00004 0.00000 -0.00000 -0.00000 2.12490 A68 2.15753 -0.00002 -0.00004 0.00014 0.00010 2.15763 A69 2.10628 -0.00002 0.00002 -0.00006 -0.00004 2.10624 A70 2.09980 0.00001 -0.00003 0.00002 -0.00000 2.09980 A71 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A72 2.10570 0.00000 -0.00001 -0.00003 -0.00004 2.10566 A73 2.07692 0.00002 -0.00004 0.00004 -0.00000 2.07691 A74 2.10057 -0.00002 0.00005 -0.00001 0.00004 2.10061 A75 2.08688 -0.00001 0.00004 -0.00002 0.00002 2.08690 A76 2.10254 -0.00001 0.00003 -0.00004 -0.00001 2.10253 A77 2.09374 0.00002 -0.00007 0.00006 -0.00001 2.09374 A78 2.08725 -0.00003 0.00006 -0.00006 0.00000 2.08725 A79 2.10317 0.00000 -0.00000 0.00000 0.00000 2.10317 A80 2.09276 0.00002 -0.00006 0.00006 -0.00000 2.09276 A81 2.10038 0.00004 -0.00008 0.00009 0.00001 2.10039 A82 2.09103 0.00002 0.00004 0.00003 0.00007 2.09110 A83 2.09177 -0.00006 0.00004 -0.00012 -0.00008 2.09169 A84 3.14358 -0.00016 -0.00044 -0.00522 -0.00566 3.13792 A85 3.14167 -0.00000 -0.00005 -0.00004 -0.00009 3.14158 D1 0.00640 -0.00001 -0.00015 -0.00001 -0.00016 0.00624 D2 -3.13831 -0.00000 0.00014 -0.00011 0.00004 -3.13827 D3 -0.00619 0.00000 0.00019 -0.00014 0.00004 -0.00615 D4 3.12613 0.00001 0.00000 0.00020 0.00020 3.12634 D5 -2.89703 -0.00002 -0.00020 -0.00120 -0.00140 -2.89844 D6 -0.81784 -0.00003 -0.00001 -0.00158 -0.00159 -0.81942 D7 1.30381 -0.00000 -0.00004 -0.00137 -0.00142 1.30239 D8 3.02867 -0.00001 -0.00024 0.00024 -0.00001 3.02867 D9 0.01422 -0.00001 -0.00031 0.00037 0.00007 0.01428 D10 -1.02115 0.00001 -0.00002 0.00068 0.00066 -1.02049 D11 1.05640 0.00000 0.00009 0.00042 0.00051 1.05691 D12 3.12582 -0.00001 0.00010 0.00046 0.00056 3.12637 D13 1.96459 0.00001 0.00006 0.00053 0.00059 1.96518 D14 -2.24104 0.00001 0.00017 0.00027 0.00044 -2.24060 D15 -0.17163 0.00000 0.00018 0.00030 0.00049 -0.17114 D16 -0.02005 0.00001 0.00034 -0.00044 -0.00009 -0.02015 D17 3.12873 0.00001 -0.00000 -0.00004 -0.00005 3.12868 D18 -3.01872 0.00000 0.00026 -0.00029 -0.00003 -3.01875 D19 0.13006 0.00000 -0.00009 0.00011 0.00002 0.13008 D20 -0.00464 0.00001 0.00007 0.00016 0.00023 -0.00442 D21 3.14021 0.00000 -0.00024 0.00026 0.00002 3.14023 D22 -0.00034 -0.00001 0.00009 -0.00028 -0.00019 -0.00053 D23 -3.13454 -0.00001 0.00001 -0.00028 -0.00027 -3.13480 D24 -0.00418 0.00001 0.00018 -0.00020 -0.00001 -0.00420 D25 3.13215 0.00001 0.00006 -0.00005 0.00000 3.13215 D26 0.01614 -0.00001 -0.00021 0.00029 0.00008 0.01622 D27 -3.13305 -0.00000 0.00015 -0.00012 0.00003 -3.13302 D28 -0.00732 -0.00000 0.00002 -0.00006 -0.00004 -0.00736 D29 3.13964 0.00000 0.00014 -0.00020 -0.00006 3.13958 D30 -0.92622 -0.00002 -0.00146 -0.00002 -0.00149 -0.92770 D31 1.22732 -0.00003 -0.00149 -0.00012 -0.00161 1.22571 D32 -3.00643 -0.00002 -0.00134 -0.00028 -0.00162 -3.00805 D33 -2.99289 0.00002 -0.00166 0.00059 -0.00107 -2.99396 D34 -0.83936 0.00001 -0.00168 0.00049 -0.00120 -0.84055 D35 1.21008 0.00002 -0.00154 0.00033 -0.00121 1.20888 D36 1.16777 -0.00003 -0.00143 -0.00010 -0.00153 1.16624 D37 -2.96188 -0.00004 -0.00145 -0.00020 -0.00166 -2.96354 D38 -0.91244 -0.00003 -0.00131 -0.00036 -0.00167 -0.91411 D39 1.28923 0.00002 0.00092 0.00002 0.00095 1.29018 D40 -0.79124 0.00002 0.00075 0.00023 0.00098 -0.79026 D41 -2.90251 0.00002 0.00079 0.00017 0.00096 -2.90155 D42 -2.94565 -0.00002 0.00105 -0.00037 0.00069 -2.94497 D43 1.25706 -0.00002 0.00088 -0.00016 0.00072 1.25778 D44 -0.85421 -0.00002 0.00092 -0.00022 0.00070 -0.85352 D45 -0.83321 0.00000 0.00080 0.00020 0.00099 -0.83221 D46 -2.91368 0.00001 0.00062 0.00040 0.00102 -2.91265 D47 1.25823 0.00000 0.00066 0.00034 0.00100 1.25924 D48 -3.04371 -0.00001 0.00102 -0.00022 0.00079 -3.04292 D49 0.09882 -0.00001 0.00113 -0.00031 0.00083 0.09964 D50 1.18087 0.00003 0.00106 -0.00020 0.00086 1.18173 D51 -1.95979 0.00002 0.00118 -0.00028 0.00090 -1.95889 D52 -0.93759 -0.00001 0.00114 -0.00056 0.00058 -0.93701 D53 2.20494 -0.00002 0.00125 -0.00064 0.00061 2.20555 D54 1.10669 -0.00000 0.00016 -0.00025 -0.00009 1.10660 D55 -0.99437 -0.00000 0.00021 -0.00032 -0.00011 -0.99448 D56 -3.08673 0.00000 0.00018 -0.00032 -0.00015 -3.08688 D57 -1.06267 0.00001 0.00013 -0.00007 0.00006 -1.06261 D58 3.11946 0.00001 0.00018 -0.00015 0.00003 3.11949 D59 1.02709 0.00001 0.00014 -0.00015 -0.00000 1.02709 D60 -3.12827 -0.00000 0.00008 -0.00011 -0.00003 -3.12830 D61 1.05386 -0.00000 0.00013 -0.00018 -0.00005 1.05381 D62 -1.03851 -0.00000 0.00009 -0.00018 -0.00009 -1.03859 D63 1.86296 0.00001 -0.00001 -0.00053 -0.00054 1.86242 D64 -1.28212 0.00002 0.00032 -0.00064 -0.00032 -1.28244 D65 -2.25548 -0.00001 -0.00012 -0.00051 -0.00062 -2.25611 D66 0.88263 -0.00000 0.00021 -0.00062 -0.00041 0.88223 D67 -0.17204 -0.00000 -0.00013 -0.00036 -0.00049 -0.17253 D68 2.96608 0.00001 0.00019 -0.00047 -0.00027 2.96580 D69 0.00732 0.00000 0.00002 0.00021 0.00023 0.00755 D70 3.14022 -0.00000 0.00004 0.00001 0.00005 3.14027 D71 -3.13516 0.00001 -0.00009 0.00028 0.00020 -3.13497 D72 -0.00227 -0.00000 -0.00007 0.00008 0.00002 -0.00225 D73 3.14072 0.00000 -0.00003 -0.00012 -0.00016 3.14056 D74 0.00799 -0.00000 0.00003 -0.00023 -0.00021 0.00778 D75 0.00001 -0.00000 0.00008 -0.00020 -0.00012 -0.00011 D76 -3.13272 -0.00000 0.00014 -0.00031 -0.00017 -3.13289 D77 3.13595 -0.00001 0.00003 -0.00013 -0.00010 3.13585 D78 -0.00401 -0.00000 0.00002 -0.00010 -0.00008 -0.00409 D79 0.00294 0.00000 0.00001 0.00007 0.00008 0.00302 D80 -3.13702 0.00000 0.00001 0.00009 0.00010 -3.13692 D81 0.00140 0.00000 -0.00003 0.00016 0.00013 0.00153 D82 -3.13970 0.00000 -0.00003 0.00002 -0.00001 -3.13971 D83 3.13398 0.00000 -0.00009 0.00027 0.00018 3.13416 D84 -0.00711 0.00000 -0.00009 0.00013 0.00004 -0.00707 D85 0.00510 0.00000 -0.00020 0.00027 0.00007 0.00518 D86 -3.12625 0.00000 0.00001 -0.00011 -0.00011 -3.12635 D87 3.13868 0.00000 -0.00012 0.00027 0.00015 3.13883 D88 0.00733 -0.00000 0.00009 -0.00011 -0.00002 0.00730 D89 -2.95319 -0.00001 0.00001 -0.00063 -0.00062 -2.95381 D90 0.18848 -0.00001 -0.00003 -0.00046 -0.00049 0.18799 D91 0.19673 -0.00001 -0.00007 -0.00063 -0.00071 0.19602 D92 -2.94479 -0.00000 -0.00011 -0.00046 -0.00057 -2.94536 D93 3.14106 -0.00000 -0.00001 0.00009 0.00008 3.14114 D94 -0.00139 -0.00000 0.00004 -0.00011 -0.00007 -0.00146 D95 -0.00217 -0.00000 -0.00001 0.00006 0.00005 -0.00211 D96 3.13857 -0.00000 0.00004 -0.00014 -0.00009 3.13847 D97 3.14004 -0.00000 0.00002 -0.00020 -0.00018 3.13986 D98 -0.00068 -0.00000 -0.00003 -0.00000 -0.00003 -0.00071 D99 -0.00204 -0.00000 0.00002 -0.00006 -0.00004 -0.00208 D100 3.14042 0.00000 -0.00003 0.00014 0.00010 3.14053 D101 -3.13332 -0.00000 -0.00001 0.00008 0.00007 -3.13325 D102 0.02153 -0.00000 0.00003 -0.00000 0.00003 0.02156 D103 0.00820 -0.00000 0.00003 -0.00009 -0.00007 0.00814 D104 -3.12014 -0.00000 0.00006 -0.00017 -0.00011 -3.12024 D105 3.13506 0.00000 0.00000 -0.00008 -0.00007 3.13499 D106 -0.00367 0.00000 -0.00002 -0.00007 -0.00008 -0.00376 D107 -0.00646 0.00000 -0.00003 0.00009 0.00006 -0.00640 D108 3.13799 0.00000 -0.00005 0.00010 0.00005 3.13804 D109 -0.00454 0.00000 -0.00001 0.00006 0.00005 -0.00449 D110 -3.13942 -0.00000 0.00001 -0.00002 -0.00001 -3.13943 D111 3.12397 0.00000 -0.00004 0.00013 0.00009 3.12406 D112 -0.01091 0.00000 -0.00003 0.00005 0.00003 -0.01088 D113 0.00109 -0.00000 0.00002 -0.00005 -0.00004 0.00105 D114 -3.13880 0.00000 -0.00001 0.00002 0.00001 -3.13879 D115 3.13979 -0.00000 0.00004 -0.00006 -0.00003 3.13976 D116 -0.00010 0.00000 0.00001 0.00001 0.00002 -0.00008 D117 -0.00095 -0.00000 -0.00001 -0.00002 -0.00003 -0.00097 D118 -3.13930 -0.00000 0.00001 -0.00010 -0.00009 -3.13938 D119 3.13397 0.00000 -0.00002 0.00006 0.00004 3.13401 D120 -0.00438 -0.00000 -0.00000 -0.00002 -0.00002 -0.00441 D121 0.00266 0.00000 0.00000 0.00002 0.00002 0.00268 D122 3.14101 0.00000 -0.00002 0.00010 0.00008 3.14109 D123 -3.14062 -0.00000 0.00003 -0.00006 -0.00003 -3.14065 D124 -0.00227 0.00000 0.00001 0.00003 0.00003 -0.00224 Item Value Threshold Converged? Maximum Force 0.000164 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.009960 0.000006 NO RMS Displacement 0.002413 0.000004 NO Predicted change in Energy=-7.611313D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757466 -1.551592 2.612683 2 9 0 -3.554111 -0.924188 1.741465 3 9 0 -6.940270 -0.985720 -1.487193 4 8 0 -0.784430 0.305191 -1.223860 5 7 0 -2.202462 2.004661 0.782316 6 7 0 1.569127 -1.037286 0.238598 7 7 0 -1.993283 2.742133 -0.327869 8 7 0 -3.828307 3.466166 0.761634 9 7 0 8.698367 0.782250 -1.726032 10 6 0 -1.506631 -0.180285 -0.117719 11 6 0 -0.867608 -1.538563 0.290463 12 6 0 -1.386646 0.834027 1.045082 13 6 0 -2.976640 -0.398038 -0.489416 14 6 0 -0.783465 -2.492240 -0.903998 15 6 0 0.498595 -1.350161 0.899263 16 6 0 -3.934288 -0.764374 0.454472 17 6 0 -3.421782 -0.237997 -1.802251 18 6 0 2.668869 -0.932931 1.066720 19 6 0 -5.270069 -0.967986 0.155418 20 6 0 -4.753930 -0.433384 -2.156108 21 6 0 -3.305476 2.438682 1.410318 22 6 0 2.415866 -1.174273 2.389660 23 6 0 -5.652966 -0.795109 -1.166076 24 6 0 3.973629 -0.574012 0.479761 25 6 0 -2.992050 3.607635 -0.295744 26 6 0 5.158195 -0.669837 1.222282 27 6 0 4.033501 -0.127619 -0.846693 28 6 0 6.375384 -0.319603 0.660038 29 6 0 5.246281 0.223617 -1.420274 30 6 0 6.420616 0.129324 -0.665479 31 6 0 7.681221 0.491522 -1.254960 32 1 0 -1.519570 -1.969937 1.057243 33 1 0 -0.342169 1.143989 1.129115 34 1 0 -1.717324 0.407970 1.992179 35 1 0 -0.124643 -2.074737 -1.666086 36 1 0 -1.773422 -2.651772 -1.337357 37 1 0 -0.384054 -3.456591 -0.583049 38 1 0 -1.026086 1.240459 -1.343344 39 1 0 -2.697041 0.038618 -2.558902 40 1 0 -5.979721 -1.248051 0.923623 41 1 0 -5.096411 -0.310138 -3.176319 42 1 0 -3.673834 1.985947 2.320454 43 1 0 3.095108 -1.143678 3.228660 44 1 0 -3.113518 4.364163 -1.057602 45 1 0 5.135748 -1.031993 2.244323 46 1 0 3.116269 -0.057757 -1.419332 47 1 0 7.289952 -0.396976 1.236985 48 1 0 5.289613 0.571291 -2.446312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443237 0.000000 3 F 8.739814 4.679112 0.000000 4 O 4.532565 4.239771 6.295250 0.000000 5 N 4.975777 3.365276 6.044823 2.987266 0.000000 6 N 2.561169 5.340316 8.682791 3.079002 4.875854 7 N 5.886386 4.490015 6.301872 2.864055 1.349122 8 N 7.045112 4.506713 5.878845 4.816549 2.186275 9 N 9.345008 12.847517 15.740068 9.508060 11.252296 10 C 3.802856 2.863936 5.661150 1.407412 2.463378 11 C 2.834386 3.114509 6.351608 2.387366 3.818139 12 C 3.570122 2.876487 6.369195 2.406331 1.450857 13 C 4.989716 2.363713 4.129321 2.416552 2.826591 14 C 3.953016 4.139292 6.365215 2.815658 5.007926 15 C 1.744534 4.161152 7.820787 2.982280 4.308621 16 C 5.223997 1.351453 3.585385 3.725906 3.282417 17 C 6.219589 3.611966 3.610833 2.754127 3.632663 18 C 2.534996 6.259460 9.942877 4.324924 5.695629 19 C 6.535283 2.337087 2.342660 4.862545 4.317389 20 C 7.373415 4.107497 2.352150 4.143852 4.592210 21 C 5.820263 3.388270 5.773545 4.224494 1.341418 22 C 1.715342 6.010268 10.129306 5.048587 5.832506 23 C 7.479634 3.588265 1.340374 4.991657 4.851899 24 C 3.981045 7.640771 11.097369 5.129761 6.699641 25 C 7.009668 5.000355 6.173079 4.079354 2.086909 26 C 4.698630 8.731468 12.402174 6.499929 7.843837 27 C 4.972664 8.056360 11.025889 4.852013 6.788779 28 C 6.073847 10.006492 13.504109 7.429830 8.888003 29 C 6.290117 9.421304 12.246592 6.034460 7.969146 30 C 6.755967 10.314963 13.432491 7.228790 8.942621 31 C 8.189710 11.713901 14.697761 8.467758 10.204276 32 H 2.789140 2.387699 6.068511 3.304553 4.042196 33 H 3.267466 3.868967 7.410511 2.536862 2.078873 34 H 3.217063 2.282825 6.428653 3.350189 2.061202 35 H 4.399961 4.969549 6.904400 2.508972 5.191675 36 H 4.818569 3.954054 5.430884 3.120035 5.134146 37 H 3.891631 4.676077 7.064465 3.836918 5.915750 38 H 5.160113 4.537913 6.320929 0.973345 2.546820 39 H 6.419321 4.489401 4.494756 2.347654 3.908155 40 H 6.952320 2.580181 2.608353 5.832263 4.986761 41 H 8.325962 5.190410 2.590246 4.773250 5.422549 42 H 5.677676 2.969588 5.830831 4.871936 2.128651 43 H 2.451609 6.817040 11.089321 6.080704 6.630300 44 H 7.965655 5.999630 6.591648 4.682686 3.127710 45 H 4.424367 8.705064 12.639485 6.990340 8.075150 46 H 4.904349 7.432047 10.099491 3.922422 6.114713 47 H 6.774884 10.868585 14.500586 8.470208 9.802066 48 H 7.116209 9.898758 12.365850 6.201548 8.283102 6 7 8 9 10 6 N 0.000000 7 N 5.224525 0.000000 8 N 7.048896 2.253565 0.000000 9 N 7.615546 10.959352 13.050267 0.000000 10 C 3.212740 2.970104 4.411354 10.375699 0.000000 11 C 2.488302 4.469209 5.833957 10.047900 1.555597 12 C 3.590101 2.427730 3.601417 10.458931 1.547686 13 C 4.647865 3.294504 4.150004 11.799496 1.531830 14 C 2.992843 5.403169 6.895505 10.064948 2.546829 15 C 1.296306 4.945925 6.475958 8.869928 2.534520 16 C 5.514405 4.083522 4.243000 12.912422 2.561656 17 C 5.450972 3.618782 4.523228 12.163253 2.551231 18 C 1.380619 6.098084 7.852288 6.862664 4.405016 19 C 6.840053 4.973517 4.701901 14.202830 3.854678 20 C 6.788252 4.587759 4.957467 13.513957 3.842400 21 C 6.100577 2.198915 1.322826 12.516897 3.525582 22 C 2.315773 6.493366 7.948197 7.761233 4.760351 23 C 7.361412 5.158289 5.020349 14.448611 4.320781 24 C 2.460571 6.874091 8.790489 5.387776 5.526776 25 C 6.531856 1.321991 1.355502 12.111746 4.072653 26 C 3.739527 8.073918 9.903330 4.830521 6.815803 27 C 2.842268 6.695281 8.792612 4.833433 5.588134 28 C 4.877785 8.965756 10.883827 3.507658 7.921520 29 C 4.226487 7.742581 9.880435 3.510336 6.889239 30 C 5.071023 8.816715 10.872516 2.596004 7.952179 31 C 6.475002 9.976010 12.057545 1.158024 9.282309 32 H 3.328674 4.934221 5.913447 10.942002 2.140924 33 H 3.033815 2.720854 4.204843 9.487572 2.159692 34 H 3.995569 3.302590 3.914468 11.065794 2.200479 35 H 2.751905 5.337122 7.093134 9.274238 2.810032 36 H 4.032720 5.491959 6.786566 11.027327 2.768925 37 H 3.216062 6.409283 7.848288 10.087842 3.494409 38 H 3.798130 2.054673 4.151764 9.742761 1.936903 39 H 5.213805 3.575161 4.904468 11.449977 2.724769 40 H 7.582796 5.777498 5.184463 15.052876 4.715194 41 H 7.524613 5.201868 5.601431 13.913754 4.717883 42 H 6.400212 3.226404 2.155187 13.072655 3.915868 43 H 3.358631 7.323943 8.675860 7.723645 5.770821 44 H 7.265187 2.102003 2.151032 12.361130 4.910954 45 H 4.091912 8.466598 10.138347 5.634488 7.101116 46 H 2.470193 5.927749 8.087137 5.653273 4.804208 47 H 5.842483 9.923771 11.779877 3.486213 8.902923 48 H 4.861921 7.889293 10.089980 3.490402 7.223306 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521315 2.529971 0.000000 14 C 1.530789 3.902152 3.060650 0.000000 15 C 1.507529 2.888957 3.861635 2.489934 0.000000 16 C 3.167143 3.064995 1.393635 3.841698 4.493488 17 C 3.548905 3.660372 1.395457 3.584575 4.889217 18 C 3.670971 4.423777 5.880429 4.270104 2.216351 19 C 4.441335 4.372612 2.449585 4.855442 5.828966 20 C 4.723413 4.815865 2.436774 4.644487 6.145306 21 C 4.797473 2.527889 3.429883 6.002548 5.393279 22 C 3.914146 4.505580 6.162041 4.777127 2.434779 23 C 5.057062 5.073933 2.788952 5.163426 6.512711 24 C 4.940016 5.570880 7.019723 5.312658 3.585282 25 C 5.598236 3.473908 4.010381 6.515849 6.179999 26 C 6.158999 6.717734 8.317412 6.568527 4.720070 27 C 5.225395 5.820787 7.024447 5.366365 4.127776 28 C 7.354140 7.856731 9.422725 7.643015 5.971258 29 C 6.588743 7.102556 8.298758 6.633269 5.513398 30 C 7.537498 8.023463 9.413689 7.669959 6.301399 31 C 8.921437 9.361287 10.722284 8.982033 7.721566 32 H 1.095030 2.807139 2.643119 2.158962 2.117090 33 H 2.859285 1.092735 3.455131 4.189326 2.642064 34 H 2.721552 1.089893 2.897213 4.203706 3.032455 35 H 2.160454 4.171809 3.511376 1.090473 2.737599 36 H 2.170146 4.239860 2.691850 1.092366 3.443649 37 H 2.162332 4.697383 4.010614 1.092022 2.722749 38 H 3.227600 2.449443 2.686731 3.766288 3.750367 39 H 3.735398 3.916442 2.133451 3.578507 4.909144 40 H 5.159360 5.044417 3.426032 5.647059 6.479166 41 H 5.604497 5.735129 3.423537 5.341022 6.999722 42 H 4.941451 2.860896 3.750311 6.229404 5.527980 43 H 4.948944 5.363342 7.158645 5.825874 3.494367 44 H 6.457829 4.457042 4.797929 7.243134 7.037768 45 H 6.333598 6.889255 8.584059 6.861584 4.838761 46 H 4.581207 5.210073 6.172850 4.626036 3.728057 47 H 8.291254 8.765588 10.410733 8.611272 6.866232 48 H 7.060651 7.538654 8.549853 6.974686 6.151318 16 17 18 19 20 16 C 0.000000 17 C 2.373297 0.000000 18 C 6.633622 6.768305 0.000000 19 C 1.383908 2.789537 7.991147 0.000000 20 C 2.756174 1.392124 8.107657 2.428034 0.000000 21 C 3.401266 4.183149 6.868670 4.127927 4.802726 22 C 6.651122 7.247542 1.368367 8.006746 8.521673 23 C 2.362408 2.386058 8.617268 1.386666 1.385379 24 C 7.910248 7.746779 1.475040 9.257773 9.117997 25 C 4.534876 4.152483 7.383701 5.131201 4.784873 26 C 9.125334 9.107705 2.508020 10.486934 10.474715 27 C 8.098404 7.517081 2.484331 9.395044 8.889713 28 C 10.321309 10.102177 3.778864 11.674400 11.480647 29 C 9.421977 8.688746 3.763748 10.700296 10.048748 30 C 10.453566 9.914634 4.266674 11.770730 11.287564 31 C 11.807603 11.140394 5.704642 13.109356 12.502019 32 H 2.765425 3.846392 4.314915 3.985403 4.811206 33 H 4.123144 4.470661 3.658393 5.449103 5.722275 34 H 2.941745 4.209531 4.679014 4.229532 5.209332 35 H 4.552715 3.776676 4.071321 5.569396 4.936037 36 H 3.382642 2.959650 5.335536 4.158131 3.804607 37 H 4.574784 4.590599 4.290796 5.532778 5.541671 38 H 3.963476 2.852330 4.917797 5.013472 4.166432 39 H 3.354996 1.083645 6.548437 3.873146 2.148446 40 H 2.153565 3.872164 8.655512 1.082674 3.413355 41 H 3.839207 2.167407 8.870785 3.400499 1.083196 42 H 3.333766 4.691072 7.093770 3.995130 5.201863 43 H 7.566531 8.282522 2.213612 8.913577 9.545032 44 H 5.409429 4.672195 8.124527 5.878260 5.187882 45 H 9.248824 9.499290 2.735335 10.613607 10.841027 46 H 7.329448 6.551735 2.673303 8.581318 7.913531 47 H 11.257481 11.135684 4.655174 12.619428 12.512773 48 H 9.761092 8.772580 4.633830 10.983864 10.097839 21 22 23 24 25 21 C 0.000000 22 C 6.837127 0.000000 23 C 4.754568 8.825705 0.000000 24 C 7.932693 2.536662 9.768776 0.000000 25 C 2.091730 7.702181 5.217480 8.161388 0.000000 26 C 9.018424 3.022846 11.072540 1.401327 9.328862 27 C 8.095714 3.766459 9.714689 1.400833 7.975841 28 C 10.094063 4.404524 12.175467 2.421911 10.202232 29 C 9.276385 4.947823 10.949703 2.421981 8.976985 30 C 10.209747 5.203005 12.119264 2.791774 10.041596 31 C 11.471819 6.616804 13.396412 4.229759 11.160151 32 H 4.769700 4.230375 4.838215 5.697133 5.925207 33 H 3.245996 3.817076 6.101850 4.690341 3.888656 34 H 2.642836 4.443505 5.187606 5.969810 4.134897 35 H 6.320831 4.869712 5.696473 4.863401 6.510700 36 H 5.984115 5.798603 4.304346 6.375547 6.461439 37 H 6.874770 4.678197 5.931681 5.331812 7.535747 38 H 3.770147 5.622570 5.057961 5.622559 3.250539 39 H 4.678163 7.218115 3.372322 7.355720 4.236366 40 H 4.580442 8.522945 2.163046 9.986016 5.830155 41 H 5.639211 9.389418 2.141501 9.782749 5.298584 42 H 1.081205 6.861212 4.879255 8.271954 3.152648 43 H 7.556927 1.079919 9.796121 2.941557 8.488220 44 H 3.136073 8.551723 5.751404 8.773637 1.080517 45 H 9.164901 2.727476 11.317388 2.161931 9.697381 46 H 7.448351 4.030582 8.803824 2.146657 7.211735 47 H 10.969689 5.068487 13.170130 3.406277 11.140275 48 H 9.603973 5.889995 11.101626 3.406676 9.079112 26 27 28 29 30 26 C 0.000000 27 C 2.416526 0.000000 28 C 1.385760 2.791328 0.000000 29 C 2.790900 1.386794 2.428510 0.000000 30 C 2.407490 2.407733 1.400206 1.399167 0.000000 31 C 3.721712 3.722348 2.455678 2.455205 1.437984 32 H 6.805149 6.152699 8.075375 7.531701 8.391736 33 H 5.792465 4.966618 6.891128 6.211058 7.070034 34 H 7.001940 6.435685 8.233825 7.756972 8.565445 35 H 6.182620 4.663993 7.123321 5.847195 6.978504 36 H 7.650303 6.350783 8.708136 7.586236 8.679181 37 H 6.460785 5.537720 7.554863 6.778315 7.692146 38 H 6.962543 5.264762 7.824902 6.354721 7.559596 39 H 8.746656 6.946904 9.633213 8.026647 9.312623 40 H 11.156913 10.230054 12.392744 11.562127 12.577391 41 H 11.163961 9.424212 12.096273 10.504279 11.795735 42 H 9.287837 8.596569 10.443148 9.831954 10.689283 43 H 2.916575 4.303656 4.247014 5.301851 5.276728 44 H 9.947878 8.443961 10.720411 9.336054 10.439700 45 H 1.084540 3.404001 2.134046 3.875312 3.386220 46 H 3.394440 1.083563 3.874812 2.148516 3.394407 47 H 2.149198 3.875402 1.084107 3.409215 2.156874 48 H 3.875081 2.150599 3.409106 1.084209 2.155428 31 32 33 34 35 31 C 0.000000 32 H 9.801001 0.000000 33 H 8.395493 3.329861 0.000000 34 H 9.944020 2.562743 1.782598 0.000000 35 H 8.227164 3.061589 4.268567 4.699294 0.000000 36 H 9.963802 2.502689 4.747608 4.522276 1.777499 37 H 9.004872 2.487991 4.909033 4.831588 1.774763 38 H 8.739903 4.038934 2.567120 3.506646 3.450694 39 H 10.469656 4.300841 4.513174 4.669969 3.446827 40 H 13.942513 4.520168 6.127485 4.695982 6.455381 41 H 12.946125 5.785480 6.576783 6.216695 5.487540 42 H 11.998090 4.678202 3.637056 2.534899 6.706595 43 H 6.618849 5.166527 4.632103 5.205381 5.932301 44 H 11.470078 6.865425 4.778245 5.186713 7.124820 45 H 4.587538 6.825113 5.998847 7.007258 6.637042 46 H 4.600816 5.592930 4.460894 5.934554 3.825260 47 H 2.674380 8.950653 7.786878 9.074649 8.137501 48 H 2.673101 8.068316 6.695419 8.296026 6.076545 36 37 38 39 40 36 H 0.000000 37 H 1.773995 0.000000 38 H 3.963333 4.801306 0.000000 39 H 3.095714 4.633615 2.390417 0.000000 40 H 4.977491 6.201549 5.989184 4.955753 0.000000 41 H 4.461759 6.231495 4.725642 2.501962 4.297609 42 H 6.204804 6.991009 4.581456 5.343626 4.210343 43 H 6.842911 5.655373 6.600876 8.273009 9.363579 44 H 7.148249 8.296949 3.767830 4.597575 6.605854 45 H 7.949135 6.658898 7.483555 9.250392 11.195740 46 H 5.535767 4.950121 4.341687 5.924735 9.468013 47 H 9.687935 8.459558 8.859784 10.692919 13.300629 48 H 7.842473 7.203199 6.446114 8.005190 11.902284 41 42 43 44 45 41 H 0.000000 42 H 6.124561 0.000000 43 H 10.431660 7.512521 0.000000 44 H 5.501810 4.169067 9.341059 0.000000 45 H 11.601790 9.312492 2.268393 10.395749 0.000000 46 H 8.402311 8.016747 4.773206 7.648168 4.295322 47 H 13.149402 11.271949 4.703302 11.669008 2.461416 48 H 10.448892 10.250205 6.321572 9.323466 4.959460 46 47 48 46 H 0.000000 47 H 4.958902 0.000000 48 H 2.484716 4.301810 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895257 0.0617512 0.0598147 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7406197701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000059 0.000096 -0.000109 Rot= 1.000000 -0.000016 0.000023 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3687 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3687 242. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242563 A.U. after 8 cycles NFock= 8 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 0.000028086 0.000003679 0.000019925 2 9 -0.000000845 0.000000998 -0.000025720 3 9 -0.000020145 -0.000007897 -0.000007926 4 8 0.000071690 -0.000026503 0.000003669 5 7 -0.000006038 0.000019372 -0.000071863 6 7 0.000009036 0.000027436 -0.000069317 7 7 0.000061450 -0.000019034 0.000019412 8 7 -0.000126452 0.000064327 0.000028537 9 7 -0.000021554 0.000051359 -0.000155842 10 6 -0.000032285 0.000010138 0.000005650 11 6 -0.000011557 -0.000023112 -0.000004768 12 6 0.000011030 -0.000016837 0.000021277 13 6 0.000014309 -0.000012357 0.000015613 14 6 -0.000006002 0.000019001 0.000006765 15 6 -0.000017747 -0.000013608 0.000024095 16 6 -0.000014727 -0.000007835 0.000011587 17 6 -0.000006137 -0.000008604 -0.000021005 18 6 0.000009458 -0.000018905 0.000005795 19 6 0.000013516 -0.000006444 0.000025049 20 6 0.000001679 0.000013839 -0.000008504 21 6 0.000029372 0.000038101 -0.000020449 22 6 -0.000020584 -0.000008147 -0.000013143 23 6 0.000022160 0.000015248 0.000006444 24 6 -0.000026802 0.000015188 -0.000003111 25 6 0.000019609 -0.000081153 0.000077172 26 6 0.000009172 -0.000014821 0.000031594 27 6 -0.000001288 -0.000000087 -0.000024728 28 6 0.000078414 0.000000725 0.000024527 29 6 -0.000030348 0.000005556 -0.000023149 30 6 -0.000089373 0.000043959 -0.000163200 31 6 0.000073982 -0.000094367 0.000319522 32 1 0.000004906 0.000017413 -0.000021862 33 1 -0.000005827 -0.000004342 0.000009473 34 1 0.000004989 0.000010186 -0.000000359 35 1 0.000001657 -0.000004236 -0.000017302 36 1 0.000006863 0.000006554 0.000002337 37 1 -0.000002306 0.000007161 0.000000408 38 1 -0.000029031 -0.000004428 0.000004896 39 1 -0.000017664 0.000000363 -0.000004443 40 1 -0.000005068 -0.000002791 0.000003070 41 1 0.000001719 0.000003058 -0.000006769 42 1 0.000011838 0.000006008 -0.000005065 43 1 -0.000004685 -0.000007928 0.000008721 44 1 0.000002389 -0.000009949 0.000012150 45 1 0.000011396 0.000009709 -0.000020448 46 1 0.000014933 0.000006872 -0.000002307 47 1 -0.000005920 -0.000004118 0.000003333 48 1 -0.000011268 0.000001254 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319522 RMS 0.000042942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335906 RMS 0.000027924 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.96D-07 DEPred=-7.61D-07 R=-2.57D-01 Trust test=-2.57D-01 RLast= 8.65D-03 DXMaxT set to 1.63D-01 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00297 0.00382 0.00473 0.00690 0.00914 Eigenvalues --- 0.00961 0.01081 0.01272 0.01424 0.01498 Eigenvalues --- 0.01580 0.01704 0.01751 0.01787 0.02004 Eigenvalues --- 0.02087 0.02101 0.02148 0.02150 0.02155 Eigenvalues --- 0.02183 0.02185 0.02194 0.02206 0.02209 Eigenvalues --- 0.02215 0.02235 0.02238 0.02270 0.02273 Eigenvalues --- 0.02284 0.02390 0.02432 0.02496 0.02530 Eigenvalues --- 0.02625 0.02683 0.03895 0.04880 0.05000 Eigenvalues --- 0.05452 0.05520 0.05640 0.05716 0.05973 Eigenvalues --- 0.06684 0.07356 0.08036 0.09144 0.12303 Eigenvalues --- 0.13771 0.15820 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16024 0.16059 0.16159 0.16850 Eigenvalues --- 0.17118 0.18771 0.19847 0.21436 0.22142 Eigenvalues --- 0.22468 0.22631 0.23260 0.23531 0.23761 Eigenvalues --- 0.24070 0.24237 0.24592 0.24896 0.24987 Eigenvalues --- 0.25000 0.25129 0.25558 0.25845 0.26764 Eigenvalues --- 0.27682 0.28435 0.28753 0.29276 0.29733 Eigenvalues --- 0.30653 0.31797 0.32495 0.33317 0.34351 Eigenvalues --- 0.34459 0.34569 0.34618 0.34831 0.35163 Eigenvalues --- 0.35371 0.35454 0.35481 0.35502 0.35573 Eigenvalues --- 0.35639 0.35715 0.35865 0.36007 0.36064 Eigenvalues --- 0.36257 0.38830 0.39907 0.41902 0.42450 Eigenvalues --- 0.42991 0.43379 0.45112 0.45544 0.46326 Eigenvalues --- 0.46622 0.46795 0.47161 0.47457 0.47634 Eigenvalues --- 0.47886 0.48134 0.48961 0.49458 0.52361 Eigenvalues --- 0.52802 0.53417 0.54918 0.56597 0.60454 Eigenvalues --- 0.62061 0.65485 1.29514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.57750805D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48772 0.57770 0.15649 -0.11961 -0.07069 RFO-DIIS coefs: 0.00005 -0.00391 -0.02775 Iteration 1 RMS(Cart)= 0.00145555 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29669 0.00001 -0.00019 0.00013 -0.00006 3.29663 R2 3.24153 -0.00003 -0.00007 0.00000 -0.00006 3.24146 R3 2.55388 -0.00003 -0.00009 0.00004 -0.00005 2.55382 R4 2.53294 0.00002 0.00014 -0.00007 0.00007 2.53301 R5 2.65962 0.00001 0.00015 -0.00011 0.00003 2.65966 R6 1.83936 0.00000 0.00001 -0.00000 0.00000 1.83936 R7 2.54947 -0.00008 0.00002 -0.00008 -0.00006 2.54941 R8 2.74172 0.00002 0.00016 -0.00011 0.00005 2.74177 R9 2.53491 0.00004 -0.00012 0.00011 -0.00001 2.53490 R10 2.44966 0.00005 0.00008 -0.00000 0.00007 2.44974 R11 2.60899 0.00002 -0.00005 0.00007 0.00002 2.60901 R12 2.49820 0.00002 0.00001 0.00000 0.00001 2.49821 R13 2.49978 0.00000 0.00012 -0.00008 0.00004 2.49982 R14 2.56153 0.00002 -0.00004 0.00006 0.00002 2.56155 R15 2.18835 0.00006 -0.00001 0.00003 0.00002 2.18837 R16 2.93965 -0.00003 -0.00016 0.00007 -0.00009 2.93956 R17 2.92470 0.00004 -0.00002 0.00006 0.00004 2.92475 R18 2.89474 0.00002 -0.00027 0.00033 0.00006 2.89479 R19 2.89277 -0.00002 -0.00010 0.00007 -0.00002 2.89275 R20 2.84882 -0.00000 0.00002 -0.00002 0.00000 2.84882 R21 2.06931 -0.00002 0.00007 -0.00011 -0.00004 2.06927 R22 2.06497 -0.00001 -0.00002 0.00002 -0.00001 2.06496 R23 2.05960 -0.00001 0.00006 -0.00008 -0.00002 2.05958 R24 2.63359 0.00000 -0.00009 0.00014 0.00005 2.63364 R25 2.63703 0.00003 -0.00010 0.00012 0.00002 2.63705 R26 2.06070 0.00001 -0.00002 0.00003 0.00001 2.06071 R27 2.06427 -0.00001 0.00005 -0.00006 -0.00001 2.06426 R28 2.06362 -0.00001 0.00002 -0.00003 -0.00001 2.06362 R29 2.61521 -0.00001 0.00005 -0.00006 -0.00000 2.61520 R30 2.63073 -0.00001 0.00005 -0.00004 0.00001 2.63075 R31 2.04779 -0.00001 0.00001 -0.00002 -0.00001 2.04778 R32 2.58584 0.00001 0.00004 -0.00002 0.00002 2.58585 R33 2.78742 0.00000 -0.00006 0.00007 0.00001 2.78743 R34 2.62042 0.00002 -0.00006 0.00006 0.00000 2.62042 R35 2.04596 0.00001 -0.00002 0.00003 0.00001 2.04596 R36 2.61799 0.00001 -0.00003 0.00002 -0.00001 2.61798 R37 2.04694 0.00001 -0.00003 0.00004 0.00000 2.04695 R38 2.04318 -0.00001 0.00000 -0.00002 -0.00002 2.04316 R39 2.04075 0.00000 -0.00002 0.00003 0.00001 2.04076 R40 2.64812 0.00004 -0.00001 0.00006 0.00005 2.64817 R41 2.64719 0.00003 -0.00015 0.00018 0.00003 2.64722 R42 2.04188 -0.00001 0.00001 -0.00002 -0.00001 2.04187 R43 2.61871 0.00000 0.00005 -0.00005 0.00000 2.61871 R44 2.04948 -0.00002 -0.00000 -0.00002 -0.00003 2.04946 R45 2.62066 -0.00001 0.00008 -0.00009 -0.00001 2.62066 R46 2.04764 -0.00001 0.00004 -0.00006 -0.00002 2.04762 R47 2.64601 0.00001 -0.00010 0.00012 0.00002 2.64603 R48 2.04867 -0.00000 -0.00002 0.00001 -0.00000 2.04866 R49 2.64404 0.00003 -0.00003 0.00006 0.00003 2.64407 R50 2.04886 -0.00000 -0.00003 0.00003 -0.00000 2.04885 R51 2.71740 -0.00003 0.00007 -0.00010 -0.00004 2.71736 A1 1.56116 -0.00000 0.00004 -0.00003 0.00001 1.56117 A2 1.87604 -0.00004 0.00008 -0.00023 -0.00016 1.87588 A3 2.09775 -0.00001 0.00012 -0.00011 0.00001 2.09776 A4 1.91333 0.00001 -0.00007 0.00012 0.00005 1.91338 A5 2.26352 0.00000 -0.00005 0.00001 -0.00004 2.26348 A6 1.95020 -0.00004 -0.00006 -0.00001 -0.00007 1.95013 A7 1.79337 -0.00004 0.00011 -0.00023 -0.00012 1.79325 A8 1.79236 -0.00011 0.00001 -0.00020 -0.00019 1.79217 A9 1.87195 -0.00002 0.00019 -0.00040 -0.00021 1.87174 A10 1.90143 0.00000 0.00026 -0.00033 -0.00007 1.90136 A11 1.92918 0.00002 0.00007 -0.00002 0.00006 1.92924 A12 1.92118 0.00001 0.00009 -0.00005 0.00004 1.92122 A13 1.91109 -0.00001 -0.00026 0.00033 0.00006 1.91115 A14 1.92822 0.00001 -0.00033 0.00043 0.00011 1.92833 A15 1.94100 -0.00000 -0.00005 0.00003 -0.00002 1.94098 A16 1.94886 -0.00000 0.00023 -0.00027 -0.00003 1.94883 A17 1.85785 -0.00000 -0.00001 0.00003 0.00003 1.85788 A18 1.92107 0.00000 0.00010 -0.00010 -0.00001 1.92107 A19 1.91101 0.00000 -0.00025 0.00022 -0.00003 1.91099 A20 1.88180 0.00001 -0.00004 0.00010 0.00007 1.88187 A21 1.92744 0.00002 0.00012 -0.00012 0.00000 1.92744 A22 1.89919 -0.00001 0.00004 -0.00006 -0.00003 1.89916 A23 1.87779 -0.00001 -0.00013 0.00010 -0.00003 1.87775 A24 1.89418 -0.00001 0.00008 -0.00004 0.00004 1.89422 A25 1.95321 0.00000 -0.00012 0.00018 0.00006 1.95327 A26 1.91141 -0.00000 0.00002 -0.00005 -0.00003 1.91138 A27 2.13229 -0.00002 -0.00033 0.00031 -0.00001 2.13227 A28 2.11542 0.00003 0.00022 -0.00019 0.00003 2.11546 A29 2.03547 -0.00001 0.00011 -0.00013 -0.00002 2.03545 A30 1.91771 0.00002 0.00007 0.00006 0.00013 1.91784 A31 1.92914 -0.00001 -0.00007 0.00003 -0.00003 1.92911 A32 1.91871 -0.00001 0.00002 -0.00006 -0.00004 1.91867 A33 1.90306 -0.00001 -0.00004 0.00001 -0.00003 1.90303 A34 1.89919 -0.00000 0.00001 -0.00002 -0.00001 1.89918 A35 1.89557 0.00001 0.00001 -0.00002 -0.00001 1.89555 A36 1.98874 0.00001 0.00003 0.00000 0.00004 1.98878 A37 2.11377 0.00000 -0.00011 0.00010 -0.00000 2.11377 A38 2.18066 -0.00002 0.00007 -0.00011 -0.00003 2.18063 A39 2.07460 -0.00001 -0.00016 0.00017 0.00001 2.07461 A40 2.04870 0.00000 0.00021 -0.00023 -0.00002 2.04868 A41 2.15986 0.00001 -0.00004 0.00005 0.00001 2.15986 A42 2.12738 0.00000 -0.00006 0.00007 0.00002 2.12740 A43 2.06330 0.00002 0.00016 -0.00007 0.00009 2.06340 A44 2.09247 -0.00002 -0.00010 -0.00001 -0.00011 2.09236 A45 2.00347 0.00001 0.00003 -0.00001 0.00002 2.00349 A46 2.07637 0.00002 -0.00006 0.00011 0.00006 2.07643 A47 2.20332 -0.00002 0.00003 -0.00010 -0.00008 2.20324 A48 2.04218 -0.00001 -0.00004 0.00002 -0.00002 2.04216 A49 2.11460 0.00001 -0.00004 0.00004 0.00000 2.11461 A50 2.12640 0.00000 0.00009 -0.00006 0.00002 2.12642 A51 2.06688 -0.00000 -0.00004 0.00001 -0.00003 2.06685 A52 2.12468 -0.00000 -0.00006 0.00003 -0.00003 2.12465 A53 2.09163 0.00001 0.00009 -0.00004 0.00006 2.09168 A54 1.92488 0.00005 0.00004 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-0.00410 D25 3.13215 0.00001 0.00005 0.00004 0.00009 3.13225 D26 0.01622 -0.00001 -0.00027 0.00014 -0.00013 0.01609 D27 -3.13302 -0.00000 0.00015 -0.00024 -0.00009 -3.13311 D28 -0.00736 0.00000 0.00005 -0.00004 0.00001 -0.00735 D29 3.13958 0.00000 0.00018 -0.00016 0.00003 3.13960 D30 -0.92770 -0.00001 -0.00113 -0.00011 -0.00124 -0.92894 D31 1.22571 -0.00001 -0.00088 -0.00041 -0.00129 1.22442 D32 -3.00805 -0.00000 -0.00080 -0.00041 -0.00121 -3.00926 D33 -2.99396 -0.00000 -0.00160 0.00054 -0.00106 -2.99502 D34 -0.84055 -0.00001 -0.00135 0.00024 -0.00111 -0.84166 D35 1.20888 0.00000 -0.00127 0.00024 -0.00103 1.20785 D36 1.16624 -0.00001 -0.00108 -0.00018 -0.00126 1.16498 D37 -2.96354 -0.00001 -0.00082 -0.00048 -0.00131 -2.96485 D38 -0.91411 -0.00000 -0.00074 -0.00048 -0.00123 -0.91534 D39 1.29018 0.00001 -0.00011 0.00016 0.00005 1.29023 D40 -0.79026 0.00001 -0.00028 0.00034 0.00006 -0.79020 D41 -2.90155 0.00002 -0.00027 0.00031 0.00004 -2.90151 D42 -2.94497 -0.00001 0.00033 -0.00055 -0.00022 -2.94519 D43 1.25778 -0.00001 0.00016 -0.00037 -0.00021 1.25757 D44 -0.85352 -0.00001 0.00016 -0.00039 -0.00023 -0.85374 D45 -0.83221 -0.00001 -0.00016 0.00012 -0.00005 -0.83226 D46 -2.91265 -0.00001 -0.00033 0.00029 -0.00004 -2.91269 D47 1.25924 -0.00001 -0.00033 0.00027 -0.00005 1.25918 D48 -3.04292 -0.00002 0.00020 0.00000 0.00021 -3.04271 D49 0.09964 -0.00001 0.00039 -0.00021 0.00018 0.09982 D50 1.18173 0.00001 0.00008 0.00030 0.00039 1.18212 D51 -1.95889 0.00001 0.00027 0.00010 0.00036 -1.95853 D52 -0.93701 0.00000 0.00036 -0.00013 0.00023 -0.93678 D53 2.20555 0.00001 0.00054 -0.00034 0.00020 2.20575 D54 1.10660 -0.00000 0.00007 -0.00019 -0.00012 1.10648 D55 -0.99448 -0.00000 0.00011 -0.00025 -0.00014 -0.99462 D56 -3.08688 0.00000 0.00013 -0.00021 -0.00008 -3.08696 D57 -1.06261 0.00001 -0.00027 0.00021 -0.00006 -1.06267 D58 3.11949 0.00000 -0.00022 0.00015 -0.00007 3.11942 D59 1.02709 0.00001 -0.00020 0.00019 -0.00001 1.02708 D60 -3.12830 -0.00001 -0.00013 0.00001 -0.00012 -3.12841 D61 1.05381 -0.00001 -0.00008 -0.00005 -0.00014 1.05367 D62 -1.03859 -0.00000 -0.00006 -0.00001 -0.00008 -1.03867 D63 1.86242 0.00000 -0.00003 0.00007 0.00004 1.86245 D64 -1.28244 0.00000 -0.00004 0.00017 0.00013 -1.28230 D65 -2.25611 -0.00000 0.00014 -0.00016 -0.00002 -2.25613 D66 0.88223 -0.00000 0.00013 -0.00006 0.00008 0.88230 D67 -0.17253 0.00000 -0.00013 0.00012 -0.00002 -0.17255 D68 2.96580 0.00000 -0.00014 0.00022 0.00008 2.96588 D69 0.00755 -0.00000 -0.00011 0.00013 0.00002 0.00757 D70 3.14027 0.00000 0.00004 -0.00008 -0.00004 3.14023 D71 -3.13497 -0.00000 -0.00028 0.00033 0.00005 -3.13492 D72 -0.00225 -0.00000 -0.00013 0.00012 -0.00001 -0.00227 D73 3.14056 0.00000 0.00001 0.00006 0.00007 3.14063 D74 0.00778 -0.00000 0.00006 0.00000 0.00006 0.00784 D75 -0.00011 0.00000 0.00018 -0.00014 0.00004 -0.00007 D76 -3.13289 0.00000 0.00023 -0.00020 0.00003 -3.13286 D77 3.13585 -0.00000 0.00016 -0.00023 -0.00007 3.13578 D78 -0.00409 -0.00000 0.00010 -0.00017 -0.00007 -0.00416 D79 0.00302 -0.00000 0.00001 -0.00002 -0.00001 0.00300 D80 -3.13692 -0.00000 -0.00004 0.00004 -0.00001 -3.13693 D81 0.00153 -0.00000 -0.00011 0.00007 -0.00004 0.00148 D82 -3.13971 0.00000 -0.00005 0.00007 0.00002 -3.13969 D83 3.13416 -0.00000 -0.00016 0.00013 -0.00003 3.13413 D84 -0.00707 0.00000 -0.00010 0.00013 0.00003 -0.00704 D85 0.00518 0.00000 -0.00033 0.00037 0.00004 0.00522 D86 -3.12635 0.00000 -0.00003 0.00006 0.00004 -3.12631 D87 3.13883 -0.00000 -0.00014 0.00012 -0.00003 3.13881 D88 0.00730 -0.00000 0.00016 -0.00019 -0.00003 0.00728 D89 -2.95381 -0.00000 0.00024 -0.00047 -0.00024 -2.95404 D90 0.18799 -0.00001 0.00015 -0.00045 -0.00029 0.18770 D91 0.19602 -0.00000 0.00005 -0.00021 -0.00017 0.19585 D92 -2.94536 -0.00001 -0.00004 -0.00018 -0.00022 -2.94559 D93 3.14114 -0.00000 -0.00001 -0.00004 -0.00005 3.14110 D94 -0.00146 0.00000 0.00007 -0.00005 0.00002 -0.00144 D95 -0.00211 -0.00000 0.00004 -0.00010 -0.00005 -0.00216 D96 3.13847 0.00000 0.00012 -0.00011 0.00001 3.13848 D97 3.13986 0.00001 0.00006 0.00001 0.00007 3.13994 D98 -0.00071 0.00000 -0.00002 0.00003 0.00001 -0.00070 D99 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D100 3.14053 -0.00000 -0.00008 0.00003 -0.00005 3.14048 D101 -3.13325 -0.00000 -0.00005 -0.00001 -0.00006 -3.13331 D102 0.02156 -0.00000 -0.00003 -0.00007 -0.00010 0.02145 D103 0.00814 0.00000 0.00003 -0.00003 -0.00000 0.00814 D104 -3.12024 -0.00000 0.00006 -0.00010 -0.00004 -3.12029 D105 3.13499 0.00000 0.00005 0.00001 0.00006 3.13505 D106 -0.00376 0.00000 0.00005 0.00002 0.00007 -0.00368 D107 -0.00640 -0.00000 -0.00003 0.00004 0.00000 -0.00639 D108 3.13804 0.00000 -0.00003 0.00005 0.00002 3.13806 D109 -0.00449 -0.00000 -0.00003 0.00002 -0.00000 -0.00449 D110 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D111 3.12406 0.00000 -0.00005 0.00009 0.00004 3.12410 D112 -0.01088 0.00000 -0.00002 0.00005 0.00003 -0.01085 D113 0.00105 0.00000 0.00002 -0.00002 -0.00000 0.00105 D114 -3.13879 -0.00000 -0.00001 0.00001 -0.00000 -3.13879 D115 3.13976 -0.00000 0.00003 -0.00004 -0.00001 3.13975 D116 -0.00008 -0.00000 -0.00001 -0.00000 -0.00001 -0.00010 D117 -0.00097 -0.00000 0.00002 -0.00001 0.00001 -0.00097 D118 -3.13938 -0.00000 0.00005 -0.00005 0.00001 -3.13938 D119 3.13401 0.00000 -0.00001 0.00003 0.00001 3.13402 D120 -0.00441 -0.00000 0.00002 -0.00001 0.00001 -0.00439 D121 0.00268 0.00000 -0.00002 0.00001 -0.00000 0.00268 D122 3.14109 -0.00000 -0.00005 0.00005 -0.00001 3.14109 D123 -3.14065 0.00000 0.00002 -0.00002 -0.00000 -3.14065 D124 -0.00224 0.00000 -0.00002 0.00001 -0.00001 -0.00224 Item Value Threshold Converged? Maximum Force 0.000336 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.009605 0.000006 NO RMS Displacement 0.001456 0.000004 NO Predicted change in Energy=-7.820885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758170 -1.551043 2.613458 2 9 0 -3.555739 -0.924132 1.740900 3 9 0 -6.939047 -0.985911 -1.490709 4 8 0 -0.783435 0.305703 -1.221839 5 7 0 -2.203263 2.004677 0.783498 6 7 0 1.569115 -1.037081 0.239020 7 7 0 -1.993337 2.742283 -0.326418 8 7 0 -3.829242 3.466134 0.762023 9 7 0 8.696225 0.782247 -1.731115 10 6 0 -1.506611 -0.180088 -0.116449 11 6 0 -0.867624 -1.538314 0.291779 12 6 0 -1.387608 0.833994 1.046684 13 6 0 -2.976296 -0.397968 -0.489472 14 6 0 -0.783902 -2.492167 -0.902555 15 6 0 0.498783 -1.349890 0.900117 16 6 0 -3.934764 -0.764385 0.453590 17 6 0 -3.420322 -0.237952 -1.802699 18 6 0 2.669122 -0.932767 1.066810 19 6 0 -5.270271 -0.968072 0.153375 20 6 0 -4.752163 -0.433379 -2.157716 21 6 0 -3.306626 2.438643 1.410915 22 6 0 2.416501 -1.173909 2.389869 23 6 0 -5.652008 -0.795172 -1.168452 24 6 0 3.973781 -0.574018 0.479511 25 6 0 -2.992246 3.607648 -0.294777 26 6 0 5.158465 -0.669680 1.221911 27 6 0 4.033496 -0.128040 -0.847105 28 6 0 6.375600 -0.319696 0.659395 29 6 0 5.246200 0.222950 -1.420992 30 6 0 6.420621 0.128806 -0.666287 31 6 0 7.681174 0.490720 -1.256006 32 1 0 -1.519408 -1.969526 1.058769 33 1 0 -0.343227 1.144003 1.131659 34 1 0 -1.719036 0.407779 1.993437 35 1 0 -0.125362 -2.074893 -1.665021 36 1 0 -1.774022 -2.651756 -1.335506 37 1 0 -0.384421 -3.456467 -0.581549 38 1 0 -1.025587 1.240814 -1.341563 39 1 0 -2.695018 0.038685 -2.558795 40 1 0 -5.980575 -1.248200 0.920962 41 1 0 -5.093729 -0.310161 -3.178240 42 1 0 -3.675445 1.985849 2.320823 43 1 0 3.095960 -1.143279 3.228695 44 1 0 -3.113275 4.364207 -1.056665 45 1 0 5.136174 -1.031466 2.244071 46 1 0 3.116235 -0.058264 -1.419689 47 1 0 7.290219 -0.396946 1.236273 48 1 0 5.289363 0.570293 -2.447147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445693 0.000000 3 F 8.741322 4.679091 0.000000 4 O 4.531396 4.239809 6.295404 0.000000 5 N 4.976142 3.365075 6.045104 2.987273 0.000000 6 N 2.561200 5.341585 8.682362 3.077608 4.876432 7 N 5.886112 4.489711 6.301988 2.864012 1.349090 8 N 7.045866 4.506377 5.879319 4.816738 2.186349 9 N 9.345174 12.848239 15.736769 9.505283 11.252398 10 C 3.802781 2.863961 5.661210 1.407431 2.463418 11 C 2.834354 3.114986 6.351739 2.387158 3.818181 12 C 3.570371 2.876410 6.369371 2.406306 1.450883 13 C 4.990390 2.363718 4.129352 2.416641 2.826790 14 C 3.952979 4.138800 6.364003 2.816029 5.007891 15 C 1.744500 4.162612 7.821116 2.981236 4.309035 16 C 5.225658 1.351425 3.585399 3.725993 3.282475 17 C 6.219843 3.611963 3.610846 2.754293 3.633047 18 C 2.534980 6.261259 9.942869 4.323410 5.696401 19 C 6.537123 2.337047 2.342678 4.862655 4.317503 20 C 7.374079 4.107491 2.352159 4.144021 4.592576 21 C 5.821192 3.388097 5.774208 4.224608 1.341412 22 C 1.715308 6.012586 10.130178 5.047106 5.833186 23 C 7.480947 3.588218 1.340410 4.991771 4.852124 24 C 3.981012 7.642470 11.096902 5.128313 6.700593 25 C 7.009676 4.999853 6.173189 4.079354 2.086789 26 C 4.698489 8.733352 12.401940 6.498420 7.844708 27 C 4.972745 8.057793 11.024830 4.850916 6.790031 28 C 6.073721 10.008321 13.503578 7.428455 8.889039 29 C 6.290171 9.422711 12.245262 6.033491 7.970498 30 C 6.755884 10.316539 13.431418 7.227611 8.943833 31 C 8.189599 11.715437 14.696475 8.466700 10.205574 32 H 2.789184 2.388471 6.069582 3.304466 4.041995 33 H 3.266815 3.868926 7.410681 2.536825 2.078873 34 H 3.218379 2.282814 6.428854 3.350189 2.061192 35 H 4.400049 4.969108 6.902360 2.509324 5.191899 36 H 4.818493 3.952655 5.429237 3.121017 5.133887 37 H 3.891558 4.675869 7.063522 3.837070 5.915711 38 H 5.159307 4.537647 6.320566 0.973347 2.546820 39 H 6.419029 4.489458 4.494707 2.347956 3.908692 40 H 6.954635 2.580145 2.608375 5.832364 4.986802 41 H 8.326360 5.190406 2.590290 4.773408 5.422973 42 H 5.679101 2.969618 5.831829 4.872070 2.128625 43 H 2.451540 6.819579 11.090487 6.079187 6.631017 44 H 7.965430 5.999056 6.591562 4.682616 3.127571 45 H 4.424175 8.707126 12.639684 6.988728 8.075814 46 H 4.904603 7.433322 10.098231 3.921612 6.116111 47 H 6.774676 10.870481 14.500183 8.468761 9.803010 48 H 7.116284 9.899943 12.364083 6.200828 8.284562 6 7 8 9 10 6 N 0.000000 7 N 5.224402 0.000000 8 N 7.049449 2.253710 0.000000 9 N 7.614925 10.958178 13.050146 0.000000 10 C 3.212614 2.970057 4.411492 10.374541 0.000000 11 C 2.488316 4.469106 5.834107 10.047104 1.555549 12 C 3.591024 2.427732 3.601496 10.459566 1.547709 13 C 4.647572 3.294537 4.150306 11.797556 1.531859 14 C 2.992852 5.403160 6.895380 10.063852 2.546759 15 C 1.296345 4.945800 6.476493 8.869467 2.534453 16 C 5.514807 4.083414 4.243059 12.911502 2.561694 17 C 5.449927 3.619046 4.523855 12.159631 2.551289 18 C 1.380628 6.098000 7.853150 6.862625 4.404927 19 C 6.840271 4.973453 4.702042 14.201336 3.854720 20 C 6.787294 4.587985 4.958111 13.509954 3.842465 21 C 6.101381 2.198920 1.322847 12.517365 3.525712 22 C 2.315802 6.493185 7.949163 7.761700 4.760265 23 C 7.360987 5.158341 5.020751 14.445644 4.320805 24 C 2.460625 6.874145 8.791462 5.387746 5.526757 25 C 6.531804 1.321997 1.355513 12.110587 4.072573 26 C 3.739584 8.073852 9.904309 4.831584 6.815728 27 C 2.842393 6.695714 8.793749 4.832301 5.588323 28 C 4.877873 8.965860 10.884936 3.509148 7.921532 29 C 4.226614 7.743128 9.881672 3.508798 6.889465 30 C 5.071092 8.817055 10.873708 2.596000 7.952279 31 C 6.475070 9.976464 12.058823 1.158035 9.282454 32 H 3.328727 4.934015 5.913526 10.941429 2.140886 33 H 3.034960 2.720910 4.204905 9.488837 2.159735 34 H 3.997191 3.302556 3.914446 11.067528 2.200530 35 H 2.752032 5.337263 7.093113 9.272972 2.810019 36 H 4.032725 5.491996 6.786172 11.026103 2.768890 37 H 3.216064 6.409228 7.848209 10.086938 3.494322 38 H 3.797305 2.054621 4.151819 9.740414 1.936814 39 H 5.212281 3.575655 4.905273 11.445451 2.724926 40 H 7.583366 5.777368 5.184442 15.052066 4.715235 41 H 7.523269 5.202185 5.602232 13.908643 4.717934 42 H 6.401361 3.226386 2.155169 13.073832 3.916047 43 H 3.358674 7.323754 8.676957 7.724658 5.770736 44 H 7.264812 2.101942 2.150993 12.359191 4.910803 45 H 4.091964 8.466317 10.139209 5.636101 7.100950 46 H 2.470420 5.928409 8.088318 5.651525 4.804578 47 H 5.842543 9.923768 11.780947 3.488945 8.902870 48 H 4.862035 7.890041 10.091265 3.487740 7.223606 11 12 13 14 15 11 C 0.000000 12 C 2.543248 0.000000 13 C 2.521357 2.530106 0.000000 14 C 1.530777 3.902222 3.059884 0.000000 15 C 1.507530 2.889516 3.861773 2.489921 0.000000 16 C 3.167412 3.065058 1.393660 3.840871 4.494279 17 C 3.548809 3.660598 1.395467 3.583637 4.888866 18 C 3.670958 4.424806 5.880372 4.270071 2.216337 19 C 4.441581 4.372702 2.449611 4.854417 5.829700 20 C 4.723404 4.816082 2.436800 4.643396 6.145142 21 C 4.797643 2.527883 3.430299 6.002430 5.393981 22 C 3.914109 4.506336 6.162382 4.777074 2.434742 23 C 5.057160 5.074064 2.788946 5.162262 6.512981 24 C 4.940071 5.572133 7.019507 5.312716 3.585316 25 C 5.598124 3.473836 4.010377 6.515667 6.179987 26 C 6.159011 6.718840 8.317271 6.568603 4.720050 27 C 5.225601 5.822397 7.024097 5.366517 4.127941 28 C 7.354214 7.858014 9.422525 7.643153 5.971283 29 C 6.588966 7.104238 8.298356 6.633459 5.513559 30 C 7.537618 8.024961 9.413331 7.670103 6.301454 31 C 8.921578 9.362853 10.721893 8.982208 7.721622 32 H 1.095008 2.806643 2.643741 2.158915 2.117125 33 H 2.859234 1.092730 3.455256 4.189744 2.642366 34 H 2.721731 1.089883 2.897373 4.203680 3.033722 35 H 2.160540 4.172317 3.510244 1.090481 2.737722 36 H 2.170107 4.239646 2.690872 1.092361 3.443618 37 H 2.162290 4.697401 4.010076 1.092018 2.722692 38 H 3.227431 2.449548 2.686435 3.766469 3.749744 39 H 3.735246 3.916799 2.133513 3.577807 4.908419 40 H 5.159681 5.044471 3.426064 5.646066 6.480190 41 H 5.604405 5.735365 3.423552 5.339897 6.999302 42 H 4.941721 2.860839 3.750888 6.229270 5.528991 43 H 4.948892 5.364062 7.159089 5.825810 3.494323 44 H 6.457631 4.456951 4.797790 7.242900 7.037533 45 H 6.333555 6.890094 8.584040 6.861647 4.838698 46 H 4.581571 5.211882 6.172490 4.626271 3.728384 47 H 8.291271 8.766745 10.410548 8.611386 6.866200 48 H 7.060908 7.540446 8.549335 6.974882 6.151499 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634434 6.767435 0.000000 19 C 1.383906 2.789555 7.991845 0.000000 20 C 2.756197 1.392131 8.106937 2.428060 0.000000 21 C 3.401532 4.183826 6.869816 4.128319 4.803459 22 C 6.652477 7.247216 1.368375 8.008167 8.521658 23 C 2.362392 2.386040 8.617224 1.386667 1.385373 24 C 7.910878 7.745590 1.475044 9.258193 9.116843 25 C 4.534651 4.152796 7.383792 5.131028 4.785159 26 C 9.126122 9.106604 2.508007 10.487581 10.473694 27 C 8.098760 7.515626 2.484386 9.395036 8.888123 28 C 10.322001 10.100924 3.778865 11.674877 11.479379 29 C 9.422260 8.687159 3.763797 10.700156 10.046929 30 C 10.453990 9.913128 4.266650 11.770809 11.285899 31 C 11.807965 11.138808 5.704599 13.109324 12.500196 32 H 2.766325 3.847054 4.314942 3.986430 4.812092 33 H 4.123211 4.470880 3.659430 5.449190 5.722486 34 H 2.941862 4.209750 4.680986 4.229665 5.209557 35 H 4.551647 3.774926 4.071424 5.567918 4.934025 36 H 3.381101 2.958889 5.335502 4.156359 3.803492 37 H 4.574249 4.589852 4.290720 5.532066 5.540806 38 H 3.963169 2.852043 4.916868 5.013119 4.166101 39 H 3.355049 1.083639 6.546963 3.873158 2.148384 40 H 2.153568 3.872186 8.656676 1.082678 3.413384 41 H 3.839233 2.167399 8.869608 3.400541 1.083199 42 H 3.334306 4.691888 7.095379 3.995867 5.202817 43 H 7.568082 8.282299 2.213651 8.915275 9.545178 44 H 5.409082 4.672335 8.124235 5.877928 5.187977 45 H 9.249815 9.498401 2.735329 10.614571 10.840325 46 H 7.329691 6.550233 2.673451 8.581128 7.911831 47 H 11.258235 11.134465 4.655143 12.620014 12.511572 48 H 9.761156 8.770814 4.633870 10.983404 10.095710 21 22 23 24 25 21 C 0.000000 22 C 6.838352 0.000000 23 C 4.755157 8.826434 0.000000 24 C 7.933975 2.536624 9.768342 0.000000 25 C 2.091600 7.702283 5.217515 8.161580 0.000000 26 C 9.019709 3.022704 11.072304 1.401352 9.328986 27 C 8.097154 3.766500 9.713770 1.400847 7.976308 28 C 10.095480 4.404394 12.174993 2.421936 10.202500 29 C 9.277921 4.947835 10.948575 2.422007 8.977558 30 C 10.211241 5.202897 12.118345 2.791745 10.042033 31 C 11.473387 6.616659 13.395332 4.229711 11.160694 32 H 4.769707 4.230392 4.839215 5.697202 5.925049 33 H 3.245891 3.817317 6.101973 4.691849 3.888646 34 H 2.642760 4.445398 5.187765 5.971939 4.134749 35 H 6.320904 4.869802 5.694566 4.863600 6.510596 36 H 5.983633 5.798528 4.302742 6.375618 6.461217 37 H 6.874701 4.678093 5.930803 5.331818 7.535563 38 H 3.770154 5.621605 5.057567 5.621708 3.250448 39 H 4.678938 7.217152 3.372263 7.353882 4.236935 40 H 4.580707 8.524910 2.163063 9.986921 5.829871 41 H 5.640036 9.389007 2.141532 9.781027 5.299038 42 H 1.081196 6.862991 4.880156 8.273693 3.152516 43 H 7.558280 1.079923 9.797093 2.941538 8.488370 44 H 3.135942 8.551477 5.751248 8.773383 1.080511 45 H 9.166061 2.727300 11.317509 2.161965 9.697337 46 H 7.449832 4.030759 8.802740 2.146706 7.212342 47 H 10.971061 5.068292 13.169758 3.406289 11.140465 48 H 9.605540 5.890017 11.100142 3.406689 9.079828 26 27 28 29 30 26 C 0.000000 27 C 2.416560 0.000000 28 C 1.385760 2.791366 0.000000 29 C 2.790954 1.386791 2.428583 0.000000 30 C 2.407470 2.407702 1.400219 1.399181 0.000000 31 C 3.721648 3.722313 2.455618 2.455202 1.437965 32 H 6.805161 6.152900 8.075432 7.531907 8.391834 33 H 5.793635 4.968833 6.892611 6.213378 7.071978 34 H 7.004012 6.437966 8.236019 7.759317 8.567728 35 H 6.182866 4.664260 7.123632 5.847504 6.978800 36 H 7.650384 6.350979 8.708298 7.586485 8.679375 37 H 6.460823 5.537774 7.554942 6.778397 7.692201 38 H 6.961601 5.264273 7.824103 6.354343 7.559006 39 H 8.744868 6.944824 9.631266 8.024431 9.310455 40 H 11.158112 10.230466 12.393772 11.562418 12.577963 41 H 11.162350 9.421974 12.094339 10.501726 11.793339 42 H 9.289640 8.598376 10.445065 9.833857 10.691211 43 H 2.916403 4.303700 4.246838 5.301859 5.276595 44 H 9.947543 8.443964 10.720194 9.336143 10.439645 45 H 1.084526 3.404035 2.134009 3.875352 3.386181 46 H 3.394493 1.083554 3.874841 2.148450 3.394345 47 H 2.149177 3.875438 1.084105 3.409301 2.156930 48 H 3.875133 2.150582 3.409193 1.084207 2.155486 31 32 33 34 35 31 C 0.000000 32 H 9.801108 0.000000 33 H 8.397543 3.329081 0.000000 34 H 9.946341 2.562232 1.782565 0.000000 35 H 8.227494 3.061618 4.269681 4.699763 0.000000 36 H 9.964045 2.502563 4.747828 4.521686 1.777479 37 H 9.004943 2.487938 4.909288 4.831578 1.774759 38 H 8.739430 4.038780 2.567453 3.506714 3.450934 39 H 10.467423 4.301365 4.513546 4.670287 3.445167 40 H 13.942970 4.521206 6.127538 4.696082 6.454010 41 H 12.943513 5.786321 6.577013 6.216931 5.485324 42 H 12.000080 4.678276 3.636825 2.534763 6.706688 43 H 6.618662 5.166516 4.632195 5.207286 5.932392 44 H 11.470125 6.865250 4.778247 5.186555 7.124586 45 H 4.587442 6.825077 5.999497 7.009147 6.637281 46 H 4.600744 5.593287 4.463485 5.936873 3.825562 47 H 2.674369 8.950645 7.788129 9.076758 8.137803 48 H 2.673183 8.068550 6.697990 8.298364 6.076839 36 37 38 39 40 36 H 0.000000 37 H 1.773979 0.000000 38 H 3.963874 4.801371 0.000000 39 H 3.095665 4.632973 2.390349 0.000000 40 H 4.975611 6.200880 5.988833 4.955771 0.000000 41 H 4.460851 6.230540 4.725324 2.501843 4.297659 42 H 6.204155 6.990952 4.581473 5.344470 4.210975 43 H 6.842818 5.655250 6.599872 8.272092 9.365903 44 H 7.148083 8.296705 3.767651 4.597986 6.605417 45 H 7.949183 6.658958 7.482468 9.248800 11.197307 46 H 5.536054 4.950237 4.341474 5.922636 9.468185 47 H 9.688068 8.459624 8.858900 10.690990 13.301805 48 H 7.842751 7.203269 6.445968 8.002838 11.902209 41 42 43 44 45 41 H 0.000000 42 H 6.125593 0.000000 43 H 10.431391 7.514492 0.000000 44 H 5.502090 4.168939 9.340841 0.000000 45 H 11.600545 9.314221 2.268140 10.395266 0.000000 46 H 8.399968 8.018525 4.773378 7.648322 4.295394 47 H 13.147532 11.273852 4.703038 11.668711 2.461338 48 H 10.445970 10.252079 6.321593 9.323709 4.959499 46 47 48 46 H 0.000000 47 H 4.958929 0.000000 48 H 2.484601 4.301924 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894150 0.0617498 0.0598196 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7033112192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000031 0.000065 -0.000278 Rot= 1.000000 -0.000009 -0.000006 -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= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3361 2817. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242642 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 0.000018238 -0.000005441 0.000024540 2 9 0.000011732 -0.000006546 -0.000010415 3 9 0.000004596 -0.000001642 0.000000051 4 8 0.000021460 -0.000004111 -0.000003910 5 7 0.000013773 -0.000015056 -0.000022966 6 7 0.000001623 -0.000005994 -0.000029872 7 7 0.000003266 -0.000006149 0.000022922 8 7 -0.000045437 0.000023998 0.000014186 9 7 0.000026838 0.000008258 -0.000011826 10 6 -0.000008233 0.000015789 -0.000009372 11 6 -0.000009152 -0.000022718 -0.000006942 12 6 0.000001653 -0.000012374 0.000020027 13 6 0.000009034 0.000002215 0.000035412 14 6 -0.000005600 0.000004430 0.000000703 15 6 -0.000008127 0.000015719 -0.000003892 16 6 -0.000003104 0.000005940 -0.000009347 17 6 -0.000009540 -0.000006436 -0.000018674 18 6 0.000008212 -0.000004586 0.000008042 19 6 0.000015256 -0.000004126 0.000016922 20 6 0.000014075 0.000010251 -0.000000620 21 6 0.000000261 0.000020914 -0.000006503 22 6 -0.000010945 -0.000005781 -0.000011492 23 6 -0.000014979 0.000003091 -0.000002950 24 6 -0.000012060 0.000007306 0.000001996 25 6 0.000008788 -0.000016686 0.000020841 26 6 -0.000000288 -0.000009287 0.000019745 27 6 0.000004691 -0.000002109 -0.000011625 28 6 0.000024666 0.000000132 0.000006669 29 6 -0.000009820 0.000008149 -0.000020518 30 6 0.000004776 0.000000788 -0.000000463 31 6 -0.000043883 -0.000006379 0.000015594 32 1 -0.000008271 0.000007386 -0.000008064 33 1 -0.000001741 -0.000006470 0.000001833 34 1 0.000002412 0.000002841 0.000002663 35 1 0.000002094 0.000001792 -0.000008626 36 1 0.000008020 0.000000413 0.000001695 37 1 0.000001192 0.000003450 -0.000002379 38 1 -0.000014138 -0.000001387 -0.000005793 39 1 -0.000006175 0.000002878 -0.000000969 40 1 -0.000003304 -0.000001627 -0.000000376 41 1 -0.000001199 0.000002737 -0.000002362 42 1 0.000008944 -0.000001962 -0.000001517 43 1 -0.000002528 -0.000006905 0.000002684 44 1 0.000000622 -0.000002538 0.000008035 45 1 0.000003818 0.000004166 -0.000012828 46 1 0.000004121 0.000003604 0.000000435 47 1 -0.000003071 -0.000002183 -0.000001432 48 1 -0.000002564 0.000002245 0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045437 RMS 0.000011857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037604 RMS 0.000007997 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= -7.83D-07 DEPred=-7.82D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.57D-03 DXMaxT set to 1.63D-01 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00303 0.00438 0.00493 0.00709 0.00871 Eigenvalues --- 0.00973 0.01073 0.01301 0.01381 0.01509 Eigenvalues --- 0.01583 0.01710 0.01743 0.01790 0.02006 Eigenvalues --- 0.02092 0.02102 0.02149 0.02154 0.02170 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02215 0.02236 0.02242 0.02272 0.02277 Eigenvalues --- 0.02287 0.02395 0.02434 0.02496 0.02562 Eigenvalues --- 0.02653 0.02757 0.03968 0.04890 0.05012 Eigenvalues --- 0.05452 0.05640 0.05699 0.05727 0.06031 Eigenvalues --- 0.06759 0.07518 0.08461 0.09179 0.12459 Eigenvalues --- 0.14689 0.15855 0.15970 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16005 0.16024 0.16048 0.16124 0.16879 Eigenvalues --- 0.17150 0.18927 0.19732 0.21952 0.22285 Eigenvalues --- 0.22560 0.22672 0.23278 0.23560 0.23855 Eigenvalues --- 0.24160 0.24410 0.24596 0.24897 0.24979 Eigenvalues --- 0.25000 0.25068 0.25529 0.25969 0.26558 Eigenvalues --- 0.27899 0.28237 0.28943 0.29353 0.29699 Eigenvalues --- 0.30822 0.31909 0.32791 0.33884 0.34335 Eigenvalues --- 0.34463 0.34572 0.34594 0.34849 0.35232 Eigenvalues --- 0.35374 0.35472 0.35483 0.35517 0.35561 Eigenvalues --- 0.35616 0.35700 0.35863 0.36005 0.36089 Eigenvalues --- 0.36621 0.39000 0.39717 0.41885 0.42504 Eigenvalues --- 0.42975 0.43598 0.45191 0.45701 0.45954 Eigenvalues --- 0.46611 0.46875 0.47147 0.47520 0.47606 Eigenvalues --- 0.47910 0.48131 0.49232 0.49485 0.52398 Eigenvalues --- 0.52829 0.53419 0.54918 0.56671 0.60357 Eigenvalues --- 0.62065 0.65460 1.29346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.48037824D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00836 0.07495 0.12317 -0.10185 -0.02870 RFO-DIIS coefs: -0.02606 -0.01825 -0.01250 -0.01912 Iteration 1 RMS(Cart)= 0.00104104 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29663 0.00002 -0.00016 0.00018 0.00002 3.29665 R2 3.24146 -0.00001 0.00000 -0.00004 -0.00003 3.24143 R3 2.55382 -0.00001 -0.00004 0.00002 -0.00002 2.55380 R4 2.53301 -0.00000 0.00006 -0.00007 -0.00001 2.53300 R5 2.65966 0.00001 0.00009 -0.00005 0.00005 2.65971 R6 1.83936 0.00000 0.00001 0.00000 0.00001 1.83937 R7 2.54941 -0.00003 0.00004 -0.00010 -0.00006 2.54935 R8 2.74177 0.00001 0.00004 -0.00002 0.00003 2.74180 R9 2.53490 0.00002 -0.00007 0.00011 0.00003 2.53493 R10 2.44974 0.00001 0.00005 -0.00001 0.00004 2.44977 R11 2.60901 0.00001 -0.00005 0.00006 0.00001 2.60902 R12 2.49821 0.00001 0.00001 0.00001 0.00002 2.49823 R13 2.49982 0.00001 0.00006 -0.00004 0.00002 2.49984 R14 2.56155 0.00001 -0.00003 0.00003 0.00001 2.56155 R15 2.18837 0.00003 -0.00001 0.00003 0.00002 2.18839 R16 2.93956 -0.00000 -0.00005 0.00005 -0.00000 2.93956 R17 2.92475 0.00002 -0.00001 0.00009 0.00008 2.92482 R18 2.89479 -0.00002 -0.00007 0.00003 -0.00003 2.89476 R19 2.89275 -0.00001 0.00000 -0.00001 -0.00001 2.89274 R20 2.84882 0.00000 0.00003 -0.00000 0.00002 2.84884 R21 2.06927 -0.00000 0.00004 -0.00005 -0.00001 2.06926 R22 2.06496 -0.00000 -0.00001 -0.00000 -0.00001 2.06495 R23 2.05958 -0.00000 0.00000 -0.00001 -0.00001 2.05957 R24 2.63364 -0.00002 0.00002 -0.00004 -0.00002 2.63362 R25 2.63705 0.00002 -0.00007 0.00010 0.00003 2.63708 R26 2.06071 0.00001 -0.00001 0.00002 0.00002 2.06073 R27 2.06426 -0.00001 0.00001 -0.00004 -0.00003 2.06423 R28 2.06362 -0.00000 0.00000 -0.00001 -0.00001 2.06361 R29 2.61520 -0.00001 0.00000 -0.00004 -0.00004 2.61517 R30 2.63075 -0.00001 0.00004 -0.00005 -0.00000 2.63075 R31 2.04778 -0.00000 0.00001 -0.00002 -0.00001 2.04777 R32 2.58585 0.00000 0.00002 -0.00002 0.00001 2.58586 R33 2.78743 -0.00000 0.00001 0.00001 0.00002 2.78745 R34 2.62042 0.00001 -0.00000 0.00005 0.00005 2.62047 R35 2.04596 0.00000 -0.00001 0.00002 0.00001 2.04598 R36 2.61798 0.00001 -0.00004 0.00005 0.00001 2.61799 R37 2.04695 0.00000 -0.00001 0.00002 0.00001 2.04696 R38 2.04316 -0.00001 0.00001 -0.00003 -0.00002 2.04314 R39 2.04076 0.00000 -0.00001 0.00001 0.00001 2.04076 R40 2.64817 0.00001 -0.00000 0.00005 0.00004 2.64821 R41 2.64722 0.00001 -0.00004 0.00008 0.00005 2.64727 R42 2.04187 -0.00000 0.00001 -0.00002 -0.00001 2.04186 R43 2.61871 0.00001 -0.00001 0.00000 -0.00000 2.61870 R44 2.04946 -0.00001 0.00001 -0.00004 -0.00003 2.04943 R45 2.62066 -0.00001 0.00003 -0.00005 -0.00002 2.62063 R46 2.04762 -0.00000 0.00001 -0.00003 -0.00002 2.04760 R47 2.64603 0.00001 -0.00001 0.00005 0.00004 2.64607 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64407 0.00001 -0.00002 0.00005 0.00002 2.64409 R50 2.04885 -0.00000 -0.00000 0.00001 0.00000 2.04886 R51 2.71736 -0.00002 0.00003 -0.00008 -0.00005 2.71731 A1 1.56117 -0.00000 0.00005 -0.00006 -0.00001 1.56117 A2 1.87588 -0.00000 -0.00007 -0.00005 -0.00012 1.87576 A3 2.09776 0.00001 0.00006 0.00001 0.00007 2.09783 A4 1.91338 -0.00001 0.00002 -0.00004 -0.00003 1.91335 A5 2.26348 0.00001 -0.00010 0.00009 -0.00001 2.26347 A6 1.95013 -0.00001 -0.00000 -0.00004 -0.00004 1.95009 A7 1.79325 0.00000 0.00006 -0.00009 -0.00003 1.79322 A8 1.79217 -0.00004 0.00011 -0.00024 -0.00013 1.79204 A9 1.87174 0.00000 0.00010 -0.00010 -0.00000 1.87174 A10 1.90136 0.00001 -0.00008 0.00015 0.00007 1.90143 A11 1.92924 0.00000 -0.00002 0.00014 0.00012 1.92935 A12 1.92122 -0.00001 0.00001 -0.00011 -0.00010 1.92112 A13 1.91115 -0.00001 -0.00003 -0.00011 -0.00014 1.91101 A14 1.92833 0.00000 0.00002 0.00003 0.00004 1.92837 A15 1.94098 0.00001 0.00007 0.00001 0.00008 1.94106 A16 1.94883 -0.00000 0.00004 -0.00007 -0.00002 1.94880 A17 1.85788 -0.00001 -0.00002 -0.00011 -0.00013 1.85774 A18 1.92107 -0.00001 0.00003 -0.00004 -0.00002 1.92105 A19 1.91099 0.00000 -0.00007 0.00012 0.00004 1.91103 A20 1.88187 0.00001 -0.00006 0.00011 0.00005 1.88192 A21 1.92744 0.00002 -0.00005 0.00010 0.00006 1.92750 A22 1.89916 -0.00000 0.00005 0.00000 0.00005 1.89921 A23 1.87775 -0.00001 -0.00005 -0.00002 -0.00007 1.87769 A24 1.89422 -0.00001 -0.00001 -0.00006 -0.00008 1.89414 A25 1.95327 0.00000 0.00004 0.00004 0.00008 1.95334 A26 1.91138 0.00000 0.00002 -0.00006 -0.00004 1.91134 A27 2.13227 -0.00003 -0.00011 -0.00003 -0.00014 2.13213 A28 2.11546 0.00002 0.00005 0.00007 0.00012 2.11558 A29 2.03545 0.00000 0.00005 -0.00004 0.00002 2.03547 A30 1.91784 0.00001 0.00001 0.00003 0.00005 1.91789 A31 1.92911 0.00000 0.00001 0.00000 0.00001 1.92912 A32 1.91867 -0.00001 0.00002 -0.00006 -0.00005 1.91862 A33 1.90303 -0.00000 -0.00001 0.00002 0.00001 1.90304 A34 1.89918 -0.00000 -0.00002 0.00001 -0.00001 1.89917 A35 1.89555 0.00000 -0.00001 0.00000 -0.00001 1.89555 A36 1.98878 0.00000 -0.00001 0.00002 0.00002 1.98880 A37 2.11377 0.00000 0.00003 0.00003 0.00006 2.11383 A38 2.18063 -0.00000 -0.00002 -0.00005 -0.00008 2.18055 A39 2.07461 -0.00002 -0.00003 -0.00005 -0.00008 2.07453 A40 2.04868 0.00001 0.00008 -0.00001 0.00007 2.04874 A41 2.15986 0.00001 -0.00004 0.00006 0.00002 2.15988 A42 2.12740 -0.00001 -0.00002 -0.00001 -0.00002 2.12737 A43 2.06340 0.00001 0.00006 -0.00000 0.00006 2.06345 A44 2.09236 -0.00000 -0.00004 0.00001 -0.00004 2.09233 A45 2.00349 0.00000 0.00002 0.00000 0.00002 2.00350 A46 2.07643 -0.00000 0.00000 0.00002 0.00002 2.07645 A47 2.20324 -0.00000 -0.00002 -0.00002 -0.00004 2.20320 A48 2.04216 -0.00000 -0.00001 -0.00001 -0.00002 2.04214 A49 2.11461 0.00001 -0.00000 0.00005 0.00004 2.11465 A50 2.12642 -0.00000 0.00001 -0.00004 -0.00002 2.12640 A51 2.06685 -0.00000 -0.00003 0.00002 -0.00000 2.06685 A52 2.12465 0.00000 -0.00003 0.00002 -0.00001 2.12464 A53 2.09168 0.00000 0.00005 -0.00004 0.00001 2.09170 A54 1.92496 0.00003 -0.00007 0.00016 0.00009 1.92505 A55 2.13973 -0.00002 0.00009 -0.00015 -0.00006 2.13967 A56 2.21847 -0.00001 -0.00002 -0.00001 -0.00003 2.21844 A57 1.92118 0.00001 -0.00006 0.00007 0.00001 1.92119 A58 2.10978 -0.00001 -0.00001 -0.00005 -0.00005 2.10973 A59 2.25218 0.00000 0.00006 -0.00002 0.00004 2.25222 A60 2.06663 0.00000 -0.00004 0.00003 -0.00001 2.06661 A61 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A62 2.13464 -0.00000 0.00004 -0.00003 0.00001 2.13465 A63 2.11788 -0.00000 0.00002 -0.00005 -0.00003 2.11785 A64 2.08540 -0.00000 0.00001 0.00000 0.00001 2.08541 A65 2.07990 0.00000 -0.00003 0.00004 0.00002 2.07992 A66 2.00082 0.00002 -0.00011 0.00022 0.00011 2.00092 A67 2.12480 -0.00001 0.00005 -0.00013 -0.00008 2.12472 A68 2.15756 -0.00001 0.00006 -0.00009 -0.00003 2.15753 A69 2.10624 -0.00000 0.00001 -0.00002 -0.00001 2.10623 A70 2.09984 0.00000 0.00000 0.00003 0.00003 2.09987 A71 2.07703 -0.00000 -0.00002 -0.00000 -0.00002 2.07701 A72 2.10569 0.00000 0.00001 -0.00000 0.00001 2.10570 A73 2.07698 0.00000 0.00002 -0.00000 0.00002 2.07700 A74 2.10051 -0.00000 -0.00004 0.00001 -0.00003 2.10048 A75 2.08685 -0.00001 0.00002 -0.00005 -0.00004 2.08682 A76 2.10250 0.00000 -0.00001 0.00001 -0.00001 2.10249 A77 2.09381 0.00001 -0.00000 0.00005 0.00004 2.09386 A78 2.08720 -0.00001 0.00002 -0.00006 -0.00004 2.08716 A79 2.10315 0.00000 -0.00002 0.00002 -0.00000 2.10315 A80 2.09284 0.00001 0.00001 0.00004 0.00004 2.09288 A81 2.10046 0.00001 -0.00003 0.00010 0.00006 2.10052 A82 2.09103 -0.00001 0.00003 -0.00006 -0.00003 2.09099 A83 2.09170 -0.00001 0.00000 -0.00003 -0.00003 2.09167 A84 3.14179 -0.00000 0.00003 -0.00012 -0.00008 3.14171 A85 3.14158 0.00000 0.00001 0.00014 0.00015 3.14173 D1 0.00613 0.00000 0.00005 0.00008 0.00013 0.00626 D2 -3.13830 -0.00000 -0.00007 -0.00006 -0.00013 -3.13843 D3 -0.00611 -0.00000 -0.00001 -0.00007 -0.00007 -0.00618 D4 3.12638 -0.00000 0.00000 0.00001 0.00001 3.12638 D5 -2.89903 -0.00001 -0.00123 -0.00007 -0.00130 -2.90033 D6 -0.82013 -0.00001 -0.00120 -0.00017 -0.00137 -0.82150 D7 1.30181 -0.00000 -0.00125 0.00005 -0.00120 1.30062 D8 3.02859 0.00000 -0.00009 0.00012 0.00003 3.02863 D9 0.01410 -0.00000 0.00008 -0.00028 -0.00019 0.01391 D10 -1.02033 0.00000 0.00052 -0.00030 0.00022 -1.02011 D11 1.05710 -0.00000 0.00051 -0.00032 0.00019 1.05729 D12 3.12648 -0.00001 0.00053 -0.00040 0.00013 3.12662 D13 1.96548 0.00001 0.00033 0.00017 0.00050 1.96598 D14 -2.24028 0.00000 0.00031 0.00016 0.00047 -2.23981 D15 -0.17089 -0.00000 0.00034 0.00008 0.00041 -0.17048 D16 -0.01994 0.00000 -0.00009 0.00033 0.00024 -0.01970 D17 3.12885 0.00000 -0.00012 0.00030 0.00018 3.12903 D18 -3.01867 -0.00000 0.00009 -0.00011 -0.00002 -3.01870 D19 0.13012 -0.00000 0.00006 -0.00014 -0.00009 0.13003 D20 -0.00427 -0.00000 -0.00008 -0.00006 -0.00014 -0.00441 D21 3.14029 0.00000 0.00005 0.00008 0.00013 3.14042 D22 -0.00065 0.00000 0.00008 0.00001 0.00009 -0.00057 D23 -3.13487 0.00000 -0.00002 0.00011 0.00008 -3.13478 D24 -0.00410 0.00000 -0.00005 0.00014 0.00009 -0.00401 D25 3.13225 0.00000 -0.00005 0.00014 0.00010 3.13234 D26 0.01609 -0.00000 0.00005 -0.00022 -0.00017 0.01592 D27 -3.13311 -0.00000 0.00008 -0.00019 -0.00011 -3.13322 D28 -0.00735 0.00000 0.00000 0.00005 0.00005 -0.00730 D29 3.13960 0.00000 -0.00000 0.00005 0.00004 3.13965 D30 -0.92894 0.00001 0.00004 0.00011 0.00015 -0.92879 D31 1.22442 0.00000 0.00016 0.00001 0.00017 1.22459 D32 -3.00926 0.00000 0.00010 0.00004 0.00014 -3.00912 D33 -2.99502 -0.00000 0.00007 0.00004 0.00012 -2.99491 D34 -0.84166 -0.00000 0.00019 -0.00005 0.00013 -0.84153 D35 1.20785 -0.00000 0.00013 -0.00003 0.00010 1.20795 D36 1.16498 0.00001 0.00006 0.00015 0.00021 1.16519 D37 -2.96485 0.00000 0.00018 0.00005 0.00023 -2.96461 D38 -0.91534 0.00000 0.00012 0.00008 0.00020 -0.91514 D39 1.29023 0.00000 0.00020 0.00012 0.00032 1.29055 D40 -0.79020 -0.00000 0.00018 0.00010 0.00027 -0.78993 D41 -2.90151 0.00000 0.00014 0.00019 0.00032 -2.90119 D42 -2.94519 0.00001 0.00028 0.00002 0.00031 -2.94488 D43 1.25757 0.00000 0.00026 -0.00000 0.00026 1.25783 D44 -0.85374 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-0.00000 -0.00036 -0.00007 -0.00043 -1.03910 D63 1.86245 -0.00001 -0.00048 -0.00000 -0.00048 1.86197 D64 -1.28230 -0.00001 -0.00062 -0.00015 -0.00077 -1.28308 D65 -2.25613 0.00000 -0.00034 -0.00007 -0.00041 -2.25654 D66 0.88230 -0.00000 -0.00048 -0.00022 -0.00070 0.88161 D67 -0.17255 0.00000 -0.00045 0.00011 -0.00034 -0.17289 D68 2.96588 -0.00000 -0.00058 -0.00004 -0.00063 2.96526 D69 0.00757 -0.00000 0.00003 0.00000 0.00004 0.00761 D70 3.14023 0.00000 0.00007 0.00013 0.00020 3.14042 D71 -3.13492 -0.00001 -0.00011 -0.00012 -0.00022 -3.13514 D72 -0.00227 -0.00000 -0.00007 0.00001 -0.00007 -0.00234 D73 3.14063 -0.00000 -0.00009 -0.00006 -0.00015 3.14048 D74 0.00784 -0.00000 -0.00008 -0.00011 -0.00019 0.00766 D75 -0.00007 0.00000 0.00005 0.00006 0.00011 0.00004 D76 -3.13286 0.00000 0.00006 0.00001 0.00008 -3.13279 D77 3.13578 0.00000 0.00008 0.00007 0.00015 3.13593 D78 -0.00416 0.00000 0.00005 0.00007 0.00011 -0.00404 D79 0.00300 -0.00000 0.00005 -0.00005 -0.00000 0.00300 D80 -3.13693 -0.00000 0.00001 -0.00006 -0.00004 -3.13697 D81 0.00148 -0.00000 -0.00000 -0.00008 -0.00009 0.00140 D82 -3.13969 0.00000 -0.00004 0.00004 0.00001 -3.13968 D83 3.13413 -0.00000 -0.00001 -0.00003 -0.00005 3.13409 D84 -0.00704 0.00000 -0.00005 0.00009 0.00005 -0.00699 D85 0.00522 -0.00000 -0.00004 0.00005 0.00001 0.00523 D86 -3.12631 -0.00000 -0.00005 -0.00003 -0.00008 -3.12639 D87 3.13881 -0.00000 0.00007 -0.00006 0.00001 3.13882 D88 0.00728 -0.00000 0.00006 -0.00014 -0.00008 0.00720 D89 -2.95404 -0.00000 -0.00022 -0.00041 -0.00064 -2.95468 D90 0.18770 -0.00001 -0.00019 -0.00053 -0.00072 0.18698 D91 0.19585 -0.00000 -0.00034 -0.00030 -0.00064 0.19522 D92 -2.94559 -0.00001 -0.00031 -0.00042 -0.00073 -2.94631 D93 3.14110 -0.00000 0.00004 -0.00013 -0.00009 3.14101 D94 -0.00144 0.00000 0.00001 0.00003 0.00003 -0.00140 D95 -0.00216 -0.00000 0.00008 -0.00013 -0.00005 -0.00221 D96 3.13848 0.00000 0.00004 0.00003 0.00007 3.13856 D97 3.13994 0.00000 -0.00007 0.00020 0.00013 3.14007 D98 -0.00070 0.00000 -0.00003 0.00004 0.00001 -0.00069 D99 -0.00207 0.00000 -0.00003 0.00007 0.00004 -0.00203 D100 3.14048 -0.00000 0.00001 -0.00009 -0.00008 3.14039 D101 -3.13331 -0.00000 0.00000 -0.00009 -0.00008 -3.13339 D102 0.02145 -0.00000 -0.00001 -0.00013 -0.00014 0.02132 D103 0.00814 0.00000 -0.00003 0.00003 0.00000 0.00814 D104 -3.12029 -0.00000 -0.00004 -0.00002 -0.00005 -3.12034 D105 3.13505 0.00000 -0.00001 0.00008 0.00007 3.13513 D106 -0.00368 0.00000 -0.00001 0.00010 0.00009 -0.00359 D107 -0.00639 -0.00000 0.00002 -0.00003 -0.00001 -0.00640 D108 3.13806 -0.00000 0.00002 -0.00001 0.00001 3.13806 D109 -0.00449 -0.00000 0.00002 -0.00001 0.00001 -0.00448 D110 -3.13944 0.00000 -0.00000 -0.00000 -0.00001 -3.13945 D111 3.12410 0.00000 0.00003 0.00003 0.00006 3.12416 D112 -0.01085 0.00000 0.00001 0.00004 0.00005 -0.01080 D113 0.00105 0.00000 -0.00001 0.00001 0.00001 0.00106 D114 -3.13879 -0.00000 -0.00000 0.00000 0.00000 -3.13879 D115 3.13975 -0.00000 -0.00000 -0.00001 -0.00001 3.13974 D116 -0.00010 -0.00000 0.00000 -0.00002 -0.00002 -0.00011 D117 -0.00097 0.00000 -0.00000 -0.00001 -0.00001 -0.00098 D118 -3.13938 0.00000 -0.00001 0.00000 -0.00001 -3.13939 D119 3.13402 -0.00000 0.00002 -0.00001 0.00000 3.13402 D120 -0.00439 0.00000 0.00001 -0.00000 0.00000 -0.00439 D121 0.00268 -0.00000 -0.00000 0.00000 -0.00000 0.00268 D122 3.14109 -0.00000 0.00001 -0.00000 0.00000 3.14109 D123 -3.14065 0.00000 -0.00001 0.00002 0.00001 -3.14064 D124 -0.00224 0.00000 0.00000 0.00001 0.00001 -0.00223 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005198 0.000006 NO RMS Displacement 0.001041 0.000004 NO Predicted change in Energy=-7.347714D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757874 -1.549921 2.613189 2 9 0 -3.555025 -0.924202 1.740585 3 9 0 -6.938960 -0.987224 -1.490386 4 8 0 -0.783517 0.306561 -1.222201 5 7 0 -2.203791 2.004901 0.783911 6 7 0 1.569257 -1.036834 0.238669 7 7 0 -1.994552 2.742810 -0.325895 8 7 0 -3.830157 3.466082 0.763618 9 7 0 8.697160 0.780197 -1.730690 10 6 0 -1.506664 -0.179478 -0.116871 11 6 0 -0.867542 -1.537698 0.291157 12 6 0 -1.387742 0.834349 1.046548 13 6 0 -2.976311 -0.397639 -0.489803 14 6 0 -0.783471 -2.491370 -0.903291 15 6 0 0.498753 -1.349172 0.899748 16 6 0 -3.934470 -0.764440 0.453410 17 6 0 -3.420589 -0.237858 -1.802990 18 6 0 2.669140 -0.932417 1.066623 19 6 0 -5.269933 -0.968653 0.153448 20 6 0 -4.752424 -0.433757 -2.157769 21 6 0 -3.306858 2.438633 1.412046 22 6 0 2.416272 -1.173091 2.389723 23 6 0 -5.651962 -0.795881 -1.168338 24 6 0 3.973978 -0.574057 0.479463 25 6 0 -2.993680 3.607913 -0.293554 26 6 0 5.158408 -0.668962 1.222408 27 6 0 4.034147 -0.129334 -0.847581 28 6 0 6.375728 -0.319456 0.660003 29 6 0 5.247021 0.221177 -1.421369 30 6 0 6.421161 0.127796 -0.666111 31 6 0 7.681881 0.489215 -1.255706 32 1 0 -1.519451 -1.969040 1.057962 33 1 0 -0.343416 1.144567 1.131371 34 1 0 -1.718832 0.407847 1.993283 35 1 0 -0.125130 -2.073771 -1.665764 36 1 0 -1.773526 -2.651355 -1.336200 37 1 0 -0.383565 -3.455518 -0.582374 38 1 0 -1.026736 1.241335 -1.342424 39 1 0 -2.695542 0.039000 -2.559246 40 1 0 -5.980013 -1.249109 0.921129 41 1 0 -5.094194 -0.310733 -3.178254 42 1 0 -3.675009 1.985643 2.322113 43 1 0 3.095587 -1.142362 3.228668 44 1 0 -3.115247 4.364552 -1.055270 45 1 0 5.135778 -1.029721 2.244906 46 1 0 3.117107 -0.060137 -1.420567 47 1 0 7.290135 -0.396110 1.237296 48 1 0 5.290522 0.567543 -2.447842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444554 0.000000 3 F 8.740549 4.679119 0.000000 4 O 4.531294 4.239591 6.295656 0.000000 5 N 4.975386 3.364625 6.045417 2.987645 0.000000 6 N 2.561239 5.341040 8.682272 3.078051 4.877020 7 N 5.885711 4.489141 6.302092 2.864486 1.349059 8 N 7.044943 4.506080 5.880232 4.817475 2.186442 9 N 9.345106 12.847987 15.737527 9.506110 11.254059 10 C 3.802561 2.863658 5.661170 1.407455 2.463515 11 C 2.834424 3.114448 6.351301 2.387175 3.818164 12 C 3.569701 2.875988 6.369473 2.406423 1.450898 13 C 4.990035 2.363643 4.129330 2.416744 2.826895 14 C 3.953189 4.138552 6.363740 2.816047 5.008035 15 C 1.744513 4.161817 7.820698 2.981331 4.308940 16 C 5.224913 1.351414 3.585378 3.726019 3.282337 17 C 6.219622 3.611934 3.610845 2.754607 3.633542 18 C 2.534978 6.260553 9.942680 4.323727 5.696772 19 C 6.536256 2.337068 2.342688 4.862767 4.317492 20 C 7.373685 4.107488 2.352162 4.144343 4.593045 21 C 5.820081 3.387946 5.775186 4.225191 1.341430 22 C 1.715291 6.011632 10.129667 5.047179 5.832944 23 C 7.480275 3.588236 1.340407 4.991997 4.852375 24 C 3.981008 7.641919 11.096992 5.128831 6.701383 25 C 7.009033 4.999289 6.173567 4.079967 2.086745 26 C 4.698410 8.732558 12.401889 6.498787 7.844985 27 C 4.972822 8.057664 11.025345 4.851827 6.791803 28 C 6.073654 10.007659 13.503741 7.428956 8.889664 29 C 6.290221 9.422625 12.245943 6.034430 7.972423 30 C 6.755839 10.316161 13.431885 7.228318 8.945159 31 C 8.189523 11.715100 14.697072 8.467434 10.207049 32 H 2.789373 2.387724 6.068700 3.304407 4.041736 33 H 3.266326 3.868512 7.410759 2.536778 2.078917 34 H 3.217329 2.282503 6.428990 3.350285 2.061152 35 H 4.400404 4.968793 6.902146 2.509223 5.192042 36 H 4.818590 3.952645 5.429071 3.121278 5.134269 37 H 3.891761 4.675666 7.063297 3.837001 5.915753 38 H 5.159730 4.537261 6.320028 0.973351 2.547507 39 H 6.419099 4.489434 4.494685 2.348429 3.909385 40 H 6.953609 2.580240 2.608365 5.832456 4.986709 41 H 8.326050 5.190411 2.590309 4.773797 5.423592 42 H 5.677621 2.969809 5.833221 4.872597 2.128595 43 H 2.451493 6.818550 11.089890 6.079232 6.630648 44 H 7.964900 5.998426 6.591784 4.683174 3.127506 45 H 4.424058 8.706063 12.639364 6.988887 8.075438 46 H 4.904755 7.433495 10.098953 3.922842 6.118502 47 H 6.774570 10.869668 14.500234 8.469163 9.803317 48 H 7.116361 9.900098 12.365042 6.201956 8.287035 6 7 8 9 10 6 N 0.000000 7 N 5.225435 0.000000 8 N 7.050213 2.253799 0.000000 9 N 7.614918 10.960748 13.052556 0.000000 10 C 3.212905 2.970099 4.411801 10.375134 0.000000 11 C 2.488295 4.469189 5.834220 10.047091 1.555547 12 C 3.591355 2.427765 3.601592 10.460460 1.547750 13 C 4.647734 3.294410 4.150718 11.798179 1.531841 14 C 2.992503 5.403402 6.895805 10.063305 2.546824 15 C 1.296364 4.946017 6.476470 8.869459 2.534441 16 C 5.514646 4.083063 4.243163 12.911788 2.561571 17 C 5.450257 3.619361 4.524864 12.160654 2.551376 18 C 1.380635 6.098887 7.853628 6.862582 4.405100 19 C 6.840060 4.973213 4.702354 14.201695 3.854616 20 C 6.787508 4.588268 4.959216 13.511010 3.842510 21 C 6.101818 2.198888 1.322858 12.518931 3.526016 22 C 2.315823 6.493399 7.948838 7.761616 4.760221 23 C 7.360960 5.158361 5.021529 14.446368 4.320768 24 C 2.460656 6.875577 8.792497 5.387692 5.527091 25 C 6.532788 1.322008 1.355516 12.113507 4.072684 26 C 3.739663 8.074792 9.904715 4.831523 6.815896 27 C 2.842389 6.698251 8.796036 4.832269 5.589010 28 C 4.877942 8.967221 10.885822 3.509088 7.921820 29 C 4.226614 7.745907 9.884267 3.508795 6.890174 30 C 5.071090 8.819199 10.875560 2.595983 7.952766 31 C 6.475041 9.978807 12.060946 1.158047 9.282965 32 H 3.328718 4.933793 5.913253 10.941390 2.140778 33 H 3.035415 2.721076 4.205002 9.489793 2.159710 34 H 3.997162 3.302523 3.914406 11.067949 2.200617 35 H 2.751917 5.337550 7.093595 9.272656 2.809992 36 H 4.032504 5.492411 6.786899 11.025717 2.769143 37 H 3.215223 6.409394 7.848518 10.085607 3.494350 38 H 3.798564 2.055340 4.152599 9.742564 1.936755 39 H 5.212893 3.576288 4.906493 11.446813 2.725135 40 H 7.583026 5.777057 5.184565 15.052230 4.715125 41 H 7.523574 5.202678 5.603613 13.909961 4.718016 42 H 6.401440 3.226326 2.155151 13.074742 3.916390 43 H 3.358707 7.323864 8.676414 7.724577 5.770657 44 H 7.265936 2.101902 2.150976 12.362716 4.910839 45 H 4.092079 8.466558 10.138760 5.636010 7.100911 46 H 2.470393 5.931600 8.091315 5.651489 4.805531 47 H 5.842621 9.924807 11.781417 3.488891 8.903053 48 H 4.862014 7.893463 10.094642 3.487794 7.224487 11 12 13 14 15 11 C 0.000000 12 C 2.543193 0.000000 13 C 2.521218 2.530162 0.000000 14 C 1.530772 3.902233 3.059940 0.000000 15 C 1.507543 2.889321 3.861649 2.489912 0.000000 16 C 3.167065 3.064925 1.393651 3.840797 4.493839 17 C 3.548674 3.660870 1.395484 3.583597 4.888870 18 C 3.670944 4.424947 5.880439 4.269826 2.216329 19 C 4.441150 4.372625 2.449598 4.854246 5.829193 20 C 4.723158 4.816308 2.436799 4.643283 6.145018 21 C 4.797693 2.527909 3.430849 6.002766 5.393754 22 C 3.914123 4.506046 6.162219 4.777045 2.434730 23 C 5.056786 5.074145 2.788927 5.162087 6.512634 24 C 4.940079 5.572542 7.019766 5.312383 3.585336 25 C 5.598183 3.473840 4.010394 6.515985 6.180109 26 C 6.159059 6.718850 8.317388 6.568538 4.720083 27 C 5.225588 5.823511 7.024707 5.365795 4.127974 28 C 7.354260 7.858253 9.422781 7.642986 5.971318 29 C 6.588950 7.105397 8.299032 6.632733 5.513586 30 C 7.537601 8.025670 9.413801 7.669615 6.301449 31 C 8.921536 9.363629 10.722414 8.981662 7.721592 32 H 1.095003 2.806505 2.643354 2.158937 2.117171 33 H 2.859233 1.092724 3.455248 4.189694 2.642278 34 H 2.721594 1.089877 2.897547 4.203630 3.033252 35 H 2.160576 4.172288 3.510205 1.090489 2.737905 36 H 2.170098 4.239864 2.691155 1.092343 3.443601 37 H 2.162249 4.697309 4.010177 1.092013 2.722473 38 H 3.227531 2.450132 2.685897 3.766312 3.750357 39 H 3.735285 3.917228 2.133560 3.577845 4.908684 40 H 5.159215 5.044352 3.426070 5.645863 6.479573 41 H 5.604181 5.735674 3.423559 5.339754 6.999251 42 H 4.941719 2.860793 3.751677 6.229596 5.528508 43 H 4.948904 5.363699 7.158881 5.825804 3.494308 44 H 6.457677 4.456932 4.797657 7.243200 7.037736 45 H 6.333643 6.889639 8.583947 6.861856 4.838750 46 H 4.581552 5.213485 6.173328 4.625255 3.728439 47 H 8.291327 8.766752 10.410705 8.611349 6.866232 48 H 7.060872 7.541960 8.550206 6.973950 6.151521 16 17 18 19 20 16 C 0.000000 17 C 2.373332 0.000000 18 C 6.634147 6.767709 0.000000 19 C 1.383886 2.789585 7.991500 0.000000 20 C 2.756203 1.392131 8.107094 2.428096 0.000000 21 C 3.401846 4.184853 6.869923 4.128841 4.804566 22 C 6.651934 7.247238 1.368379 8.007526 8.521531 23 C 2.362379 2.386043 8.617101 1.386691 1.385380 24 C 7.910782 7.746112 1.475053 9.258071 9.117278 25 C 4.534370 4.153384 7.384592 5.130896 4.785767 26 C 9.125837 9.107035 2.508014 10.487268 10.474040 27 C 8.099061 7.516493 2.484424 9.395340 8.888930 28 C 10.321864 10.101526 3.778870 11.674737 11.479925 29 C 9.422632 8.688141 3.763821 10.700563 10.047891 30 C 10.454114 9.913941 4.266624 11.770962 11.286690 31 C 11.808147 11.139703 5.704544 13.109560 12.501101 32 H 2.765657 3.846605 4.314969 3.985603 4.811458 33 H 4.123058 4.471081 3.659720 5.449092 5.722665 34 H 2.941857 4.210060 4.680737 4.229665 5.209819 35 H 4.551518 3.774846 4.071433 5.567748 4.933920 36 H 3.381247 2.959000 5.335314 4.156368 3.803492 37 H 4.574240 4.589853 4.290016 5.531954 5.540743 38 H 3.962710 2.851432 4.918150 5.012624 4.165510 39 H 3.355079 1.083635 6.547548 3.873185 2.148359 40 H 2.153581 3.872222 8.656171 1.082683 3.413412 41 H 3.839244 2.167399 8.869883 3.400585 1.083205 42 H 3.335015 4.693097 7.095037 3.996843 5.204196 43 H 7.567468 8.282286 2.213679 8.914542 9.545003 44 H 5.408678 4.672739 8.125235 5.877647 5.188412 45 H 9.249283 9.498628 2.735347 10.613988 10.840445 46 H 7.330251 6.551283 2.673511 8.581688 7.912811 47 H 11.257970 11.134989 4.655142 12.619739 12.512038 48 H 9.761758 8.771999 4.633896 10.984071 10.096906 21 22 23 24 25 21 C 0.000000 22 C 6.837735 0.000000 23 C 4.756045 8.826012 0.000000 24 C 7.934518 2.536609 9.768478 0.000000 25 C 2.091499 7.702308 5.217768 8.163007 0.000000 26 C 9.019636 3.022595 11.072302 1.401374 9.329863 27 C 8.098809 3.766574 9.714313 1.400872 7.978991 28 C 10.095796 4.404307 12.175186 2.421946 10.203886 29 C 9.279773 4.947883 10.949258 2.422023 8.980595 30 C 10.212397 5.202841 12.118816 2.791709 10.044363 31 C 11.474733 6.616574 13.395912 4.229646 11.163315 32 H 4.769463 4.230489 4.838425 5.697227 5.924724 33 H 3.245824 3.817180 6.102021 4.692392 3.888751 34 H 2.642679 4.444729 5.187901 5.971924 4.134644 35 H 6.321241 4.870002 5.694410 4.863520 6.510996 36 H 5.984307 5.798463 4.302700 6.375390 6.461758 37 H 6.874908 4.677812 5.930685 5.330900 7.535792 38 H 3.770885 5.622515 5.057002 5.623350 3.251105 39 H 4.680075 7.217486 3.372250 7.354732 4.237851 40 H 4.581069 8.524092 2.163077 9.986626 5.829605 41 H 5.641315 9.388990 2.141550 9.781615 5.299947 42 H 1.081183 6.861915 4.881441 8.273719 3.152409 43 H 7.557442 1.079926 9.796597 2.941542 8.488246 44 H 3.135845 8.551676 5.751328 8.775100 1.080505 45 H 9.165219 2.727130 11.317254 2.161990 9.697397 46 H 7.452172 4.030899 8.803494 2.146731 7.215709 47 H 10.970987 5.068168 13.169843 3.406299 11.141478 48 H 9.608052 5.890090 11.101082 3.406707 9.083656 26 27 28 29 30 26 C 0.000000 27 C 2.416613 0.000000 28 C 1.385757 2.791409 0.000000 29 C 2.791014 1.386778 2.428658 0.000000 30 C 2.407462 2.407672 1.400242 1.399193 0.000000 31 C 3.721605 3.722248 2.455591 2.455165 1.437937 32 H 6.805222 6.152890 8.075479 7.531884 8.391809 33 H 5.793724 4.970123 6.892927 6.214669 7.072783 34 H 7.003584 6.438620 8.235806 7.760013 8.567980 35 H 6.183106 4.663672 7.123761 5.846923 6.978547 36 H 7.650363 6.350464 8.708210 7.585958 8.679031 37 H 6.460309 5.536245 7.554233 6.776835 7.690997 38 H 6.963017 5.266511 7.825744 6.356649 7.560988 39 H 8.745665 6.945995 9.632238 8.025724 9.311612 40 H 11.157588 10.230622 12.393417 11.562669 12.577929 41 H 11.162886 9.422927 12.095099 10.502871 11.794345 42 H 9.289001 8.599486 10.444779 9.835121 10.691759 43 H 2.916233 4.303827 4.246709 5.301957 5.276556 44 H 9.948741 8.447010 10.721973 9.339652 10.442443 45 H 1.084510 3.404081 2.133980 3.875396 3.386159 46 H 3.394539 1.083542 3.874872 2.148411 3.394303 47 H 2.149169 3.875479 1.084104 3.409378 2.156977 48 H 3.875195 2.150571 3.409273 1.084209 2.155525 31 32 33 34 35 31 C 0.000000 32 H 9.801050 0.000000 33 H 8.398393 3.329114 0.000000 34 H 9.946655 2.562064 1.782532 0.000000 35 H 8.227178 3.061664 4.269580 4.699675 0.000000 36 H 9.963652 2.502422 4.747962 4.521854 1.777477 37 H 9.003650 2.488082 4.909105 4.831411 1.774753 38 H 8.741465 4.038704 2.568258 3.507227 3.450706 39 H 10.468659 4.301117 4.513915 4.670710 3.445160 40 H 13.943017 4.520358 6.127407 4.696029 6.453816 41 H 12.944659 5.785698 6.577284 6.217253 5.485210 42 H 12.000793 4.678037 3.636590 2.534600 6.706985 43 H 6.618591 5.166617 4.632002 5.206529 5.932622 44 H 11.473290 6.864889 4.778362 5.186440 7.124991 45 H 4.587384 6.825191 5.999088 7.008252 6.637811 46 H 4.600666 5.593272 4.465302 5.937987 3.824519 47 H 2.674383 8.950702 7.788196 9.076306 8.138086 48 H 2.673185 8.068498 6.699625 8.299406 6.075975 36 37 38 39 40 36 H 0.000000 37 H 1.773956 0.000000 38 H 3.963682 4.801226 0.000000 39 H 3.095798 4.633024 2.389808 0.000000 40 H 4.975576 6.200725 5.988400 4.955803 0.000000 41 H 4.460775 6.230433 4.724765 2.501803 4.297693 42 H 6.204888 6.991128 4.582158 5.345694 4.211819 43 H 6.842757 5.655018 6.600791 8.272408 9.364969 44 H 7.148572 8.296939 3.768131 4.598749 6.605015 45 H 7.949371 6.658916 7.483530 9.249412 11.196487 46 H 5.535325 4.948322 4.344120 5.923961 9.468621 47 H 9.688083 8.459128 8.860391 10.691903 13.301293 48 H 7.842055 7.201407 6.448543 8.004311 11.902737 41 42 43 44 45 41 H 0.000000 42 H 6.127109 0.000000 43 H 10.431336 7.513137 0.000000 44 H 5.502870 4.168843 9.340914 0.000000 45 H 11.600860 9.312805 2.267786 10.395612 0.000000 46 H 8.401056 8.020331 4.773579 7.652029 4.295442 47 H 13.148231 11.273152 4.702838 11.670121 2.461299 48 H 10.447354 10.253986 6.321731 9.328102 4.959545 46 47 48 46 H 0.000000 47 H 4.958959 0.000000 48 H 2.484554 4.302013 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894447 0.0617400 0.0598182 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6739741514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000002 -0.000025 0.000062 Rot= 1.000000 0.000010 -0.000001 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 4.00D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2314 1690. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242646 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006890 -0.000000601 0.000013477 2 9 -0.000008497 -0.000005915 0.000005729 3 9 0.000003335 0.000003737 0.000000175 4 8 -0.000022206 0.000011229 0.000013756 5 7 0.000006929 -0.000001077 0.000009119 6 7 -0.000012364 0.000003477 -0.000000938 7 7 -0.000022780 -0.000007560 -0.000003101 8 7 0.000014086 -0.000001947 0.000014925 9 7 0.000001104 0.000007644 -0.000002091 10 6 -0.000007358 0.000005567 -0.000002189 11 6 0.000005495 -0.000011828 0.000001128 12 6 0.000002543 0.000004395 -0.000002119 13 6 0.000011328 0.000004834 0.000008258 14 6 0.000001846 0.000009881 0.000002176 15 6 0.000005269 -0.000010181 -0.000024024 16 6 0.000006102 0.000004502 -0.000012235 17 6 -0.000002411 0.000003469 0.000003549 18 6 0.000018649 0.000004429 0.000006855 19 6 -0.000005948 -0.000001307 -0.000002465 20 6 0.000009295 0.000005034 0.000000893 21 6 -0.000015796 -0.000013399 0.000005296 22 6 -0.000006505 -0.000007970 -0.000011386 23 6 -0.000006789 -0.000005227 0.000007876 24 6 -0.000005887 -0.000000344 -0.000006264 25 6 0.000015150 0.000009923 -0.000016069 26 6 -0.000011576 -0.000000892 -0.000003733 27 6 -0.000000381 -0.000007624 0.000014345 28 6 0.000010427 0.000005412 -0.000013566 29 6 0.000002597 0.000004751 -0.000002726 30 6 -0.000002958 0.000001753 0.000006647 31 6 0.000003427 -0.000006032 -0.000000709 32 1 0.000005240 -0.000003092 -0.000005299 33 1 -0.000000145 0.000001567 -0.000000214 34 1 0.000004047 -0.000004183 -0.000000282 35 1 -0.000001322 0.000000927 -0.000001446 36 1 -0.000003018 0.000001862 -0.000003405 37 1 0.000001149 -0.000001052 -0.000002825 38 1 0.000004680 -0.000001017 0.000003582 39 1 0.000000827 0.000002327 -0.000002481 40 1 0.000000732 -0.000000985 -0.000002181 41 1 -0.000001166 0.000002916 0.000002715 42 1 0.000001865 -0.000008160 0.000003935 43 1 -0.000002529 -0.000005527 -0.000001797 44 1 -0.000000941 0.000003007 0.000005527 45 1 0.000001198 -0.000000390 -0.000004237 46 1 -0.000004299 0.000001526 -0.000000004 47 1 -0.000001044 -0.000000006 -0.000005499 48 1 0.000001706 0.000002148 0.000003324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024024 RMS 0.000007237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031616 RMS 0.000005943 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= -4.71D-08 DEPred=-7.35D-08 R= 6.42D-01 Trust test= 6.42D-01 RLast= 3.59D-03 DXMaxT set to 1.63D-01 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00254 0.00407 0.00488 0.00728 0.00828 Eigenvalues --- 0.00967 0.01053 0.01323 0.01450 0.01511 Eigenvalues --- 0.01641 0.01730 0.01731 0.01790 0.02010 Eigenvalues --- 0.02092 0.02102 0.02149 0.02154 0.02174 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02214 0.02236 0.02242 0.02272 0.02277 Eigenvalues --- 0.02288 0.02398 0.02450 0.02496 0.02564 Eigenvalues --- 0.02745 0.02831 0.03974 0.04884 0.05029 Eigenvalues --- 0.05455 0.05641 0.05714 0.05824 0.06547 Eigenvalues --- 0.06817 0.07652 0.08350 0.09203 0.12462 Eigenvalues --- 0.14768 0.15821 0.15902 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16024 0.16071 0.16189 0.16878 Eigenvalues --- 0.17121 0.19085 0.20379 0.21981 0.22246 Eigenvalues --- 0.22602 0.22936 0.23023 0.23507 0.23938 Eigenvalues --- 0.24217 0.24471 0.24628 0.24899 0.24994 Eigenvalues --- 0.24997 0.25169 0.25820 0.25905 0.26390 Eigenvalues --- 0.27990 0.28771 0.29265 0.29483 0.30239 Eigenvalues --- 0.31621 0.32845 0.33037 0.34006 0.34337 Eigenvalues --- 0.34490 0.34571 0.34603 0.34878 0.35256 Eigenvalues --- 0.35361 0.35476 0.35482 0.35519 0.35591 Eigenvalues --- 0.35653 0.35755 0.35884 0.36080 0.36208 Eigenvalues --- 0.36807 0.39194 0.39811 0.41886 0.42507 Eigenvalues --- 0.43007 0.43637 0.45122 0.45666 0.46578 Eigenvalues --- 0.46696 0.47011 0.47406 0.47538 0.47667 Eigenvalues --- 0.48103 0.49001 0.49284 0.49847 0.52401 Eigenvalues --- 0.52843 0.53490 0.54921 0.56681 0.60885 Eigenvalues --- 0.62215 0.65606 1.29215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.96110219D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90026 0.33479 -0.07640 -0.10350 -0.05034 RFO-DIIS coefs: -0.00072 -0.00032 -0.00378 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041526 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29665 0.00001 -0.00001 0.00005 0.00004 3.29669 R2 3.24143 -0.00000 0.00003 -0.00004 -0.00001 3.24142 R3 2.55380 0.00000 0.00001 -0.00001 0.00000 2.55381 R4 2.53300 -0.00000 -0.00002 0.00001 -0.00001 2.53299 R5 2.65971 -0.00002 -0.00001 -0.00001 -0.00002 2.65969 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00001 0.00001 -0.00001 -0.00000 2.54935 R8 2.74180 -0.00001 -0.00002 0.00001 -0.00001 2.74179 R9 2.53493 -0.00000 0.00000 0.00000 0.00001 2.53494 R10 2.44977 -0.00001 -0.00001 0.00000 -0.00000 2.44977 R11 2.60902 0.00001 -0.00001 0.00002 0.00001 2.60903 R12 2.49823 -0.00001 0.00000 -0.00001 -0.00001 2.49823 R13 2.49984 0.00000 -0.00001 0.00002 0.00000 2.49984 R14 2.56155 0.00001 -0.00001 0.00002 0.00001 2.56157 R15 2.18839 0.00000 -0.00000 0.00001 0.00000 2.18840 R16 2.93956 0.00002 0.00002 0.00002 0.00004 2.93960 R17 2.92482 -0.00002 0.00001 -0.00004 -0.00003 2.92480 R18 2.89476 -0.00001 0.00004 -0.00007 -0.00004 2.89472 R19 2.89274 -0.00001 0.00002 -0.00004 -0.00002 2.89272 R20 2.84884 -0.00000 0.00001 -0.00000 0.00000 2.84885 R21 2.06926 -0.00000 0.00000 -0.00001 -0.00001 2.06925 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 -0.00001 0.00001 -0.00000 2.05957 R24 2.63362 0.00000 0.00003 -0.00003 -0.00000 2.63362 R25 2.63708 -0.00000 -0.00000 0.00001 0.00000 2.63708 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06073 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00001 0.00000 2.06361 R29 2.61517 0.00001 -0.00001 0.00001 -0.00000 2.61517 R30 2.63075 -0.00001 0.00000 -0.00002 -0.00001 2.63073 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78745 -0.00001 0.00002 -0.00002 -0.00001 2.78744 R34 2.62047 -0.00001 0.00001 -0.00001 -0.00000 2.62047 R35 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61799 0.00000 -0.00001 0.00001 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00001 -0.00000 2.04076 R40 2.64821 -0.00000 -0.00000 0.00000 -0.00000 2.64821 R41 2.64727 -0.00001 0.00002 -0.00003 -0.00001 2.64725 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61870 0.00001 -0.00002 0.00003 0.00001 2.61872 R44 2.04943 -0.00000 0.00001 -0.00002 -0.00001 2.04942 R45 2.62063 0.00001 -0.00001 0.00001 0.00001 2.62064 R46 2.04760 0.00000 -0.00001 0.00001 0.00000 2.04760 R47 2.64607 -0.00001 0.00002 -0.00003 -0.00001 2.64606 R48 2.04866 -0.00000 0.00001 -0.00001 -0.00001 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04886 -0.00000 0.00001 -0.00001 -0.00001 2.04885 R51 2.71731 0.00000 -0.00000 0.00000 -0.00000 2.71730 A1 1.56117 -0.00000 0.00001 -0.00001 -0.00001 1.56116 A2 1.87576 0.00000 -0.00005 0.00004 -0.00000 1.87576 A3 2.09783 -0.00001 -0.00000 -0.00001 -0.00002 2.09781 A4 1.91335 0.00000 0.00002 -0.00003 -0.00001 1.91334 A5 2.26347 0.00001 -0.00002 0.00004 0.00002 2.26349 A6 1.95009 0.00000 0.00002 -0.00002 0.00000 1.95009 A7 1.79322 0.00001 -0.00001 0.00003 0.00002 1.79324 A8 1.79204 0.00001 0.00004 -0.00002 0.00002 1.79206 A9 1.87174 0.00000 -0.00002 0.00003 0.00002 1.87176 A10 1.90143 -0.00001 -0.00009 0.00001 -0.00007 1.90136 A11 1.92935 -0.00001 -0.00002 -0.00004 -0.00006 1.92930 A12 1.92112 0.00001 0.00001 0.00006 0.00007 1.92119 A13 1.91101 0.00000 0.00002 -0.00000 0.00002 1.91103 A14 1.92837 0.00000 0.00008 -0.00007 0.00002 1.92839 A15 1.94106 -0.00001 0.00000 -0.00001 -0.00001 1.94105 A16 1.94880 0.00000 -0.00003 0.00004 0.00002 1.94882 A17 1.85774 0.00000 0.00000 -0.00000 0.00000 1.85775 A18 1.92105 -0.00000 -0.00001 -0.00001 -0.00002 1.92103 A19 1.91103 -0.00000 0.00003 -0.00003 -0.00000 1.91102 A20 1.88192 -0.00000 0.00001 0.00001 0.00002 1.88194 A21 1.92750 -0.00003 -0.00003 -0.00004 -0.00007 1.92742 A22 1.89921 0.00001 0.00001 -0.00002 -0.00001 1.89921 A23 1.87769 0.00001 0.00001 0.00004 0.00005 1.87773 A24 1.89414 0.00001 -0.00003 -0.00000 -0.00003 1.89411 A25 1.95334 0.00001 0.00003 0.00002 0.00006 1.95340 A26 1.91134 -0.00000 0.00000 0.00001 0.00001 1.91135 A27 2.13213 0.00003 0.00003 0.00001 0.00005 2.13218 A28 2.11558 -0.00003 -0.00003 -0.00001 -0.00004 2.11554 A29 2.03547 -0.00001 -0.00000 -0.00000 -0.00001 2.03546 A30 1.91789 0.00000 -0.00002 0.00003 0.00000 1.91789 A31 1.92912 -0.00000 0.00001 -0.00001 -0.00000 1.92912 A32 1.91862 -0.00000 0.00000 -0.00001 -0.00001 1.91861 A33 1.90304 0.00000 0.00001 -0.00000 0.00001 1.90304 A34 1.89917 -0.00000 -0.00000 0.00000 -0.00000 1.89917 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98880 -0.00000 -0.00001 0.00001 -0.00000 1.98880 A37 2.11383 -0.00000 0.00005 -0.00003 0.00001 2.11384 A38 2.18055 0.00000 -0.00004 0.00003 -0.00001 2.18054 A39 2.07453 0.00001 0.00002 -0.00001 0.00001 2.07454 A40 2.04874 -0.00001 -0.00001 -0.00000 -0.00002 2.04873 A41 2.15988 -0.00000 -0.00001 0.00001 0.00001 2.15989 A42 2.12737 0.00000 0.00001 -0.00000 0.00000 2.12738 A43 2.06345 -0.00000 -0.00002 0.00003 0.00001 2.06346 A44 2.09233 -0.00000 0.00002 -0.00003 -0.00001 2.09232 A45 2.00350 -0.00000 -0.00000 -0.00000 -0.00001 2.00349 A46 2.07645 -0.00001 0.00001 -0.00003 -0.00001 2.07644 A47 2.20320 0.00001 -0.00001 0.00003 0.00002 2.20323 A48 2.04214 0.00000 0.00001 -0.00001 0.00000 2.04214 A49 2.11465 0.00000 0.00001 0.00000 0.00001 2.11466 A50 2.12640 -0.00000 -0.00002 0.00000 -0.00001 2.12638 A51 2.06685 0.00000 0.00000 0.00001 0.00001 2.06686 A52 2.12464 -0.00000 0.00001 -0.00000 0.00000 2.12464 A53 2.09170 -0.00000 -0.00001 -0.00000 -0.00001 2.09169 A54 1.92505 -0.00001 -0.00003 0.00003 -0.00001 1.92505 A55 2.13967 0.00000 0.00003 -0.00005 -0.00002 2.13965 A56 2.21844 0.00001 0.00001 0.00002 0.00003 2.21847 A57 1.92119 0.00001 -0.00001 0.00003 0.00002 1.92121 A58 2.10973 -0.00001 0.00002 -0.00005 -0.00003 2.10970 A59 2.25222 0.00000 -0.00001 0.00002 0.00001 2.25223 A60 2.06661 0.00000 -0.00000 0.00001 0.00001 2.06662 A61 2.08192 -0.00000 0.00001 -0.00001 0.00000 2.08192 A62 2.13465 -0.00000 -0.00000 -0.00000 -0.00001 2.13465 A63 2.11785 0.00001 -0.00002 0.00004 0.00002 2.11787 A64 2.08541 -0.00001 0.00001 -0.00003 -0.00002 2.08540 A65 2.07992 -0.00000 0.00001 -0.00001 -0.00001 2.07991 A66 2.00092 -0.00001 -0.00002 -0.00001 -0.00003 2.00090 A67 2.12472 0.00001 -0.00000 0.00001 0.00001 2.12473 A68 2.15753 0.00001 0.00002 -0.00000 0.00001 2.15754 A69 2.10623 0.00000 -0.00000 0.00001 0.00001 2.10624 A70 2.09987 -0.00000 -0.00000 0.00001 0.00000 2.09987 A71 2.07701 -0.00000 0.00001 -0.00001 -0.00001 2.07700 A72 2.10570 0.00000 -0.00001 0.00002 0.00001 2.10570 A73 2.07700 -0.00000 -0.00000 -0.00001 -0.00002 2.07699 A74 2.10048 0.00000 0.00001 -0.00000 0.00001 2.10049 A75 2.08682 0.00000 0.00001 -0.00001 -0.00000 2.08682 A76 2.10249 0.00000 0.00000 0.00001 0.00001 2.10250 A77 2.09386 -0.00000 -0.00001 -0.00000 -0.00001 2.09385 A78 2.08716 0.00000 0.00001 -0.00001 0.00000 2.08716 A79 2.10315 0.00000 -0.00000 0.00001 0.00001 2.10316 A80 2.09288 -0.00000 -0.00001 -0.00000 -0.00001 2.09287 A81 2.10052 -0.00000 -0.00001 0.00000 -0.00000 2.10052 A82 2.09099 -0.00000 -0.00000 -0.00001 -0.00001 2.09099 A83 2.09167 0.00000 0.00001 0.00000 0.00001 2.09167 A84 3.14171 0.00000 0.00017 -0.00011 0.00006 3.14177 A85 3.14173 -0.00001 -0.00002 -0.00025 -0.00027 3.14146 D1 0.00626 -0.00000 -0.00003 -0.00002 -0.00005 0.00621 D2 -3.13843 0.00000 0.00002 -0.00000 0.00002 -3.13841 D3 -0.00618 0.00000 0.00000 0.00006 0.00006 -0.00612 D4 3.12638 0.00000 0.00004 -0.00000 0.00004 3.12642 D5 -2.90033 -0.00000 -0.00029 0.00014 -0.00016 -2.90049 D6 -0.82150 0.00001 -0.00034 0.00024 -0.00010 -0.82160 D7 1.30062 -0.00000 -0.00030 0.00014 -0.00016 1.30046 D8 3.02863 0.00001 -0.00001 0.00017 0.00016 3.02879 D9 0.01391 0.00001 0.00003 0.00017 0.00021 0.01412 D10 -1.02011 0.00001 0.00017 0.00011 0.00028 -1.01983 D11 1.05729 -0.00000 0.00013 0.00007 0.00020 1.05748 D12 3.12662 0.00001 0.00015 0.00008 0.00023 3.12684 D13 1.96598 0.00000 0.00013 0.00010 0.00022 1.96620 D14 -2.23981 -0.00000 0.00008 0.00005 0.00014 -2.23967 D15 -0.17048 0.00000 0.00010 0.00007 0.00017 -0.17031 D16 -0.01970 -0.00001 -0.00004 -0.00020 -0.00025 -0.01995 D17 3.12903 -0.00000 -0.00003 -0.00004 -0.00007 3.12895 D18 -3.01870 -0.00001 0.00000 -0.00019 -0.00019 -3.01889 D19 0.13003 0.00000 0.00001 -0.00003 -0.00002 0.13001 D20 -0.00441 0.00000 0.00005 -0.00003 0.00003 -0.00438 D21 3.14042 -0.00000 -0.00000 -0.00005 -0.00005 3.14037 D22 -0.00057 0.00000 -0.00005 0.00008 0.00003 -0.00054 D23 -3.13478 0.00000 -0.00006 0.00007 0.00001 -3.13477 D24 -0.00401 -0.00000 -0.00002 -0.00009 -0.00011 -0.00412 D25 3.13234 -0.00000 -0.00001 -0.00007 -0.00008 3.13227 D26 0.01592 0.00001 0.00003 0.00013 0.00017 0.01608 D27 -3.13322 0.00000 0.00002 -0.00004 -0.00002 -3.13323 D28 -0.00730 -0.00000 -0.00001 -0.00002 -0.00003 -0.00733 D29 3.13965 -0.00000 -0.00002 -0.00005 -0.00007 3.13958 D30 -0.92879 -0.00000 -0.00026 0.00003 -0.00023 -0.92902 D31 1.22459 -0.00000 -0.00029 0.00004 -0.00025 1.22434 D32 -3.00912 -0.00000 -0.00029 0.00008 -0.00022 -3.00934 D33 -2.99491 0.00000 -0.00015 -0.00004 -0.00019 -2.99510 D34 -0.84153 0.00000 -0.00018 -0.00003 -0.00021 -0.84174 D35 1.20795 0.00001 -0.00018 0.00000 -0.00018 1.20777 D36 1.16519 -0.00001 -0.00028 -0.00000 -0.00028 1.16492 D37 -2.96461 -0.00001 -0.00031 0.00001 -0.00030 -2.96491 D38 -0.91514 -0.00000 -0.00031 0.00005 -0.00027 -0.91540 D39 1.29055 -0.00001 0.00011 -0.00008 0.00003 1.29058 D40 -0.78993 -0.00000 0.00013 -0.00003 0.00010 -0.78982 D41 -2.90119 -0.00001 0.00012 -0.00005 0.00008 -2.90111 D42 -2.94488 -0.00001 0.00005 0.00000 0.00005 -2.94483 D43 1.25783 0.00000 0.00006 0.00006 0.00012 1.25795 D44 -0.85343 -0.00000 0.00006 0.00004 0.00009 -0.85334 D45 -0.83216 0.00000 0.00014 0.00000 0.00014 -0.83202 D46 -2.91264 0.00001 0.00015 0.00006 0.00021 -2.91243 D47 1.25929 0.00001 0.00015 0.00004 0.00018 1.25947 D48 -3.04281 0.00001 0.00012 0.00003 0.00015 -3.04266 D49 0.10000 0.00001 0.00013 0.00006 0.00020 0.10019 D50 1.18203 0.00001 0.00014 0.00002 0.00016 1.18219 D51 -1.95835 0.00000 0.00015 0.00005 0.00020 -1.95815 D52 -0.93668 -0.00001 0.00006 -0.00002 0.00004 -0.93665 D53 2.20612 -0.00001 0.00007 0.00001 0.00008 2.20621 D54 1.10616 0.00000 -0.00004 -0.00001 -0.00005 1.10611 D55 -0.99499 0.00000 -0.00004 -0.00002 -0.00006 -0.99505 D56 -3.08730 0.00000 -0.00005 -0.00000 -0.00006 -3.08735 D57 -1.06300 -0.00000 0.00000 -0.00005 -0.00005 -1.06305 D58 3.11904 -0.00000 -0.00000 -0.00006 -0.00006 3.11898 D59 1.02672 -0.00000 -0.00001 -0.00004 -0.00006 1.02667 D60 -3.12883 0.00000 -0.00001 -0.00004 -0.00006 -3.12889 D61 1.05321 0.00000 -0.00002 -0.00005 -0.00007 1.05314 D62 -1.03910 0.00000 -0.00003 -0.00003 -0.00006 -1.03916 D63 1.86197 0.00000 -0.00012 0.00005 -0.00007 1.86190 D64 -1.28308 0.00001 -0.00006 0.00007 0.00001 -1.28307 D65 -2.25654 -0.00000 -0.00014 0.00006 -0.00008 -2.25662 D66 0.88161 0.00000 -0.00009 0.00008 -0.00000 0.88160 D67 -0.17289 -0.00000 -0.00011 0.00003 -0.00009 -0.17297 D68 2.96526 -0.00000 -0.00006 0.00005 -0.00001 2.96524 D69 0.00761 -0.00000 0.00005 -0.00005 -0.00000 0.00761 D70 3.14042 -0.00000 0.00001 0.00003 0.00004 3.14046 D71 -3.13514 -0.00000 0.00004 -0.00008 -0.00004 -3.13519 D72 -0.00234 0.00000 -0.00000 0.00000 -0.00000 -0.00234 D73 3.14048 0.00000 -0.00003 0.00001 -0.00003 3.14046 D74 0.00766 0.00000 -0.00005 0.00003 -0.00001 0.00764 D75 0.00004 -0.00000 -0.00002 0.00003 0.00001 0.00006 D76 -3.13279 0.00000 -0.00003 0.00006 0.00003 -3.13276 D77 3.13593 0.00000 -0.00002 0.00006 0.00004 3.13597 D78 -0.00404 0.00000 -0.00001 0.00005 0.00004 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0.00000 3.13856 D97 3.14007 -0.00000 -0.00004 0.00004 -0.00000 3.14007 D98 -0.00069 0.00000 -0.00001 0.00002 0.00001 -0.00068 D99 -0.00203 -0.00000 -0.00001 -0.00001 -0.00002 -0.00205 D100 3.14039 0.00000 0.00002 -0.00003 -0.00001 3.14038 D101 -3.13339 -0.00000 0.00002 -0.00004 -0.00002 -3.13341 D102 0.02132 -0.00000 0.00001 -0.00006 -0.00004 0.02127 D103 0.00814 -0.00000 -0.00001 0.00001 -0.00000 0.00814 D104 -3.12034 -0.00000 -0.00002 -0.00001 -0.00003 -3.12037 D105 3.13513 0.00000 -0.00002 0.00003 0.00001 3.13514 D106 -0.00359 0.00000 -0.00002 0.00004 0.00002 -0.00357 D107 -0.00640 0.00000 0.00001 -0.00001 -0.00000 -0.00641 D108 3.13806 0.00000 0.00001 -0.00000 0.00000 3.13807 D109 -0.00448 -0.00000 0.00001 -0.00001 -0.00000 -0.00449 D110 -3.13945 0.00000 -0.00000 0.00000 0.00000 -3.13945 D111 3.12416 0.00000 0.00002 0.00001 0.00002 3.12419 D112 -0.01080 0.00000 0.00000 0.00002 0.00002 -0.01078 D113 0.00106 0.00000 -0.00001 0.00002 0.00001 0.00107 D114 -3.13879 -0.00000 0.00000 -0.00001 -0.00001 -3.13880 D115 3.13974 0.00000 -0.00000 0.00001 0.00000 3.13974 D116 -0.00011 -0.00000 0.00001 -0.00002 -0.00001 -0.00013 D117 -0.00098 0.00000 -0.00001 0.00002 0.00001 -0.00097 D118 -3.13939 0.00000 -0.00002 0.00003 0.00001 -3.13937 D119 3.13402 0.00000 0.00001 0.00000 0.00001 3.13403 D120 -0.00439 0.00000 -0.00001 0.00002 0.00001 -0.00438 D121 0.00268 -0.00000 0.00000 -0.00002 -0.00001 0.00267 D122 3.14109 -0.00000 0.00002 -0.00003 -0.00002 3.14107 D123 -3.14064 0.00000 -0.00001 0.00001 0.00000 -3.14064 D124 -0.00223 -0.00000 0.00001 -0.00001 -0.00000 -0.00223 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001832 0.000006 NO RMS Displacement 0.000415 0.000004 NO Predicted change in Energy=-2.433297D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758068 -1.549932 2.613399 2 9 0 -3.555499 -0.924105 1.740501 3 9 0 -6.938573 -0.987127 -1.491356 4 8 0 -0.783365 0.306839 -1.221653 5 7 0 -2.204077 2.004834 0.784225 6 7 0 1.569290 -1.036891 0.238800 7 7 0 -1.994979 2.742562 -0.325727 8 7 0 -3.830410 3.466048 0.763906 9 7 0 8.696941 0.780237 -1.731263 10 6 0 -1.506637 -0.179381 -0.116497 11 6 0 -0.867520 -1.537652 0.291454 12 6 0 -1.387923 0.834387 1.046976 13 6 0 -2.976189 -0.397520 -0.489737 14 6 0 -0.783546 -2.491266 -0.903032 15 6 0 0.498829 -1.349211 0.899954 16 6 0 -3.934596 -0.764313 0.453225 17 6 0 -3.420126 -0.237765 -1.803044 18 6 0 2.669242 -0.932496 1.066677 19 6 0 -5.269979 -0.968538 0.152918 20 6 0 -4.751863 -0.433666 -2.158163 21 6 0 -3.307154 2.438578 1.412340 22 6 0 2.416462 -1.173202 2.389787 23 6 0 -5.651666 -0.795785 -1.168968 24 6 0 3.974028 -0.574143 0.479408 25 6 0 -2.994028 3.607750 -0.293369 26 6 0 5.158493 -0.668684 1.222344 27 6 0 4.034111 -0.129807 -0.847762 28 6 0 6.375763 -0.319199 0.659799 29 6 0 5.246927 0.220683 -1.421691 30 6 0 6.421103 0.127659 -0.666445 31 6 0 7.681768 0.489036 -1.256182 32 1 0 -1.519399 -1.969009 1.058269 33 1 0 -0.343638 1.144728 1.131847 34 1 0 -1.719018 0.407847 1.993691 35 1 0 -0.125280 -2.073631 -1.665550 36 1 0 -1.773641 -2.651248 -1.335850 37 1 0 -0.383595 -3.455418 -0.582182 38 1 0 -1.026720 1.241578 -1.341866 39 1 0 -2.694883 0.039061 -2.559127 40 1 0 -5.980267 -1.248991 0.920407 41 1 0 -5.093368 -0.310666 -3.178740 42 1 0 -3.675234 1.985668 2.322476 43 1 0 3.095831 -1.142528 3.228687 44 1 0 -3.115624 4.364324 -1.055146 45 1 0 5.135939 -1.029117 2.244953 46 1 0 3.117038 -0.060890 -1.420731 47 1 0 7.290197 -0.395569 1.237079 48 1 0 5.290367 0.566745 -2.448266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445275 0.000000 3 F 8.740941 4.679109 0.000000 4 O 4.531141 4.239611 6.295528 0.000000 5 N 4.975595 3.364444 6.045291 2.987500 0.000000 6 N 2.561252 5.341468 8.682146 3.077908 4.877282 7 N 5.885851 4.488760 6.301459 2.864165 1.349058 8 N 7.045198 4.505858 5.880277 4.817419 2.186440 9 N 9.345132 12.848354 15.736913 9.505789 11.254311 10 C 3.802582 2.863720 5.661150 1.407445 2.463436 11 C 2.834452 3.114709 6.351313 2.387199 3.818169 12 C 3.569865 2.876048 6.369518 2.406341 1.450893 13 C 4.990208 2.363652 4.129330 2.416671 2.826737 14 C 3.953223 4.138597 6.363404 2.816187 5.007960 15 C 1.744531 4.162308 7.820768 2.981231 4.309143 16 C 5.225384 1.351417 3.585376 3.725968 3.282138 17 C 6.219651 3.611938 3.610839 2.754472 3.633454 18 C 2.534988 6.261110 9.942666 4.323528 5.697098 19 C 6.536768 2.337058 2.342688 4.862689 4.317319 20 C 7.373819 4.107481 2.352159 4.144198 4.592945 21 C 5.820377 3.387772 5.775302 4.225133 1.341433 22 C 1.715285 6.012316 10.129885 5.046971 5.833277 23 C 7.480624 3.588230 1.340401 4.991885 4.852247 24 C 3.981016 7.642421 11.096816 5.128599 6.701717 25 C 7.009223 4.998958 6.173127 4.079798 2.086761 26 C 4.698444 8.733119 12.401797 6.498495 7.845195 27 C 4.972811 8.058051 11.024926 4.851652 6.792280 28 C 6.073694 10.008186 13.503523 7.428654 8.889897 29 C 6.290222 9.422988 12.245410 6.034224 7.972874 30 C 6.755861 10.316597 13.431462 7.228051 8.945500 31 C 8.189547 11.715512 14.696555 8.467164 10.207391 32 H 2.789429 2.388088 6.068947 3.304433 4.041696 33 H 3.266488 3.868665 7.410746 2.536608 2.078908 34 H 3.217591 2.282731 6.429250 3.350237 2.061179 35 H 4.400451 4.968802 6.901579 2.509334 5.191981 36 H 4.818612 3.952465 5.428628 3.121532 5.134110 37 H 3.891787 4.675829 7.063058 3.837097 5.915706 38 H 5.159663 4.537167 6.319768 0.973350 2.547350 39 H 6.418940 4.489448 4.494674 2.348285 3.909368 40 H 6.954275 2.580234 2.608356 5.832394 4.986535 41 H 8.326102 5.190403 2.590299 4.773639 5.423526 42 H 5.677964 2.969816 5.833712 4.872599 2.128588 43 H 2.451468 6.819281 11.090186 6.079010 6.631011 44 H 7.965057 5.998050 6.591148 4.682984 3.127522 45 H 4.424111 8.706698 12.639446 6.988583 8.075545 46 H 4.904712 7.433793 10.098427 3.922755 6.119094 47 H 6.774624 10.870230 14.500076 8.468834 9.803482 48 H 7.116355 9.900391 12.364351 6.201802 8.287568 6 7 8 9 10 6 N 0.000000 7 N 5.225607 0.000000 8 N 7.050458 2.253783 0.000000 9 N 7.614888 10.960995 13.052738 0.000000 10 C 3.212925 2.969849 4.411823 10.375035 0.000000 11 C 2.488288 4.469039 5.834290 10.047035 1.555569 12 C 3.591649 2.427748 3.601598 10.460690 1.547736 13 C 4.647681 3.293901 4.150720 11.797901 1.531821 14 C 2.992462 5.403129 6.895771 10.063217 2.546824 15 C 1.296362 4.946108 6.476692 8.869436 2.534476 16 C 5.514802 4.082529 4.243033 12.911753 2.561584 17 C 5.449955 3.618820 4.525019 12.159968 2.551331 18 C 1.380642 6.099164 7.853937 6.862586 4.405115 19 C 6.840150 4.972624 4.702258 14.201522 3.854621 20 C 6.787216 4.587663 4.959369 13.510224 3.842468 21 C 6.102114 2.198883 1.322860 12.519211 3.526034 22 C 2.315820 6.493692 7.949185 7.761662 4.760236 23 C 7.360853 5.157743 5.021574 14.445849 4.320755 24 C 2.460648 6.875887 8.792800 5.387701 5.527081 25 C 6.532975 1.322004 1.355523 12.113675 4.072588 26 C 3.739694 8.074979 9.904875 4.831541 6.815854 27 C 2.842316 6.698728 8.796495 4.832261 5.589015 28 C 4.877961 8.967439 10.885995 3.509103 7.921768 29 C 4.226552 7.746368 9.884699 3.508779 6.890153 30 C 5.071069 8.819538 10.875857 2.595985 7.952721 31 C 6.475014 9.979156 12.061243 1.158049 9.282911 32 H 3.328720 4.933611 5.913312 10.941365 2.140796 33 H 3.035834 2.721126 4.204936 9.490118 2.159674 34 H 3.997484 3.302537 3.914453 11.068250 2.200644 35 H 2.751899 5.337285 7.093538 9.272566 2.809964 36 H 4.032476 5.492041 6.786795 11.025631 2.769159 37 H 3.215128 6.409156 7.848514 10.085500 3.494353 38 H 3.798578 2.054998 4.152495 9.742385 1.936742 39 H 5.212413 3.575872 4.906751 11.445889 2.725085 40 H 7.583230 5.776492 5.184397 15.052228 4.715146 41 H 7.523165 5.202105 5.603847 13.908915 4.717967 42 H 6.401766 3.226317 2.155167 13.075037 3.916483 43 H 3.358707 7.324216 8.676805 7.724673 5.770669 44 H 7.266074 2.101906 2.150991 12.362828 4.910718 45 H 4.092150 8.466638 10.138807 5.636026 7.100867 46 H 2.470253 5.932209 8.091907 5.651481 4.805563 47 H 5.842656 9.924955 11.781506 3.488911 8.902988 48 H 4.861932 7.894024 10.095175 3.487753 7.224480 11 12 13 14 15 11 C 0.000000 12 C 2.543267 0.000000 13 C 2.521239 2.530152 0.000000 14 C 1.530761 3.902278 3.059782 0.000000 15 C 1.507545 2.889559 3.861697 2.489886 0.000000 16 C 3.167204 3.064951 1.393649 3.840692 4.494099 17 C 3.548581 3.660871 1.395485 3.583272 4.888734 18 C 3.670949 4.425252 5.880434 4.269808 2.216335 19 C 4.441254 4.372669 2.449600 4.854051 5.829419 20 C 4.723085 4.816324 2.436796 4.642910 6.144923 21 C 4.797771 2.527917 3.430873 6.002742 5.394015 22 C 3.914124 4.506318 6.162307 4.777029 2.434728 23 C 5.056803 5.074187 2.788934 5.161780 6.512704 24 C 4.940067 5.572846 7.019683 5.312345 3.585331 25 C 5.598144 3.473850 4.010120 6.515820 6.180253 26 C 6.159098 6.719043 8.317319 6.568626 4.720118 27 C 5.225497 5.823930 7.024539 5.365572 4.127914 28 C 7.354281 7.858467 9.422663 7.643038 5.971344 29 C 6.588859 7.105786 8.298816 6.632517 5.513533 30 C 7.537563 8.025969 9.413614 7.669532 6.301435 31 C 8.921488 9.363926 10.722195 8.981562 7.721573 32 H 1.094999 2.806500 2.643508 2.158920 2.117182 33 H 2.859348 1.092724 3.455197 4.189833 2.642585 34 H 2.721696 1.089876 2.897673 4.203685 3.033539 35 H 2.160568 4.172366 3.509924 1.090489 2.737901 36 H 2.170085 4.239846 2.690970 1.092343 3.443579 37 H 2.162232 4.697367 4.010091 1.092014 2.722408 38 H 3.227567 2.450069 2.685739 3.766408 3.750365 39 H 3.735116 3.917227 2.133568 3.577487 4.908394 40 H 5.159369 5.044413 3.426075 5.645714 6.479903 41 H 5.604064 5.735691 3.423556 5.339328 6.999071 42 H 4.941872 2.860793 3.751905 6.229663 5.528815 43 H 4.948900 5.363964 7.158990 5.825785 3.494301 44 H 6.457602 4.456940 4.797321 7.242985 7.037838 45 H 6.333742 6.889744 8.583942 6.862069 4.838830 46 H 4.581387 5.213999 6.173126 4.624857 3.728320 47 H 8.291375 8.766910 10.410599 8.611466 6.866278 48 H 7.060745 7.542408 8.549946 6.973636 6.151447 16 17 18 19 20 16 C 0.000000 17 C 2.373327 0.000000 18 C 6.634401 6.767448 0.000000 19 C 1.383886 2.789583 7.991713 0.000000 20 C 2.756194 1.392125 8.106863 2.428092 0.000000 21 C 3.401778 4.185005 6.870293 4.128834 4.804734 22 C 6.652323 7.247112 1.368377 8.007924 8.521482 23 C 2.362379 2.386044 8.617094 1.386691 1.385382 24 C 7.910953 7.745725 1.475049 9.258175 9.116890 25 C 4.533983 4.153151 7.384861 5.130452 4.785445 26 C 9.126059 9.106666 2.508027 10.487450 10.473692 27 C 8.099102 7.515974 2.484403 9.395261 8.888353 28 C 10.322030 10.101073 3.778887 11.674840 11.479464 29 C 9.422627 8.687544 3.763810 10.700419 10.047208 30 C 10.454175 9.913384 4.266627 11.770914 11.286075 31 C 11.808169 11.139091 5.704546 13.109456 12.500405 32 H 2.765962 3.846697 4.314990 3.985906 4.811604 33 H 4.123098 4.470979 3.660130 5.449131 5.722582 34 H 2.942071 4.210200 4.681100 4.229918 5.210009 35 H 4.551309 3.774297 4.071437 5.567404 4.933298 36 H 3.380983 2.958730 5.335302 4.155999 3.803114 37 H 4.574246 4.589588 4.289951 5.531880 5.540440 38 H 3.962535 2.851233 4.918110 5.012408 4.165270 39 H 3.355080 1.083638 6.547077 3.873185 2.148350 40 H 2.153588 3.872219 8.656533 1.082682 3.413403 41 H 3.839235 2.167394 8.869518 3.400579 1.083205 42 H 3.335230 4.693468 7.095427 3.997190 5.204655 43 H 7.567902 8.282186 2.213680 8.915010 9.544996 44 H 5.408217 4.672397 8.125460 5.877081 5.187931 45 H 9.249595 9.498356 2.735373 10.614302 10.840232 46 H 7.330216 6.550723 2.673466 8.581507 7.912167 47 H 11.258170 11.134553 4.655165 12.619894 12.511608 48 H 9.761675 8.771330 4.633880 10.983814 10.096107 21 22 23 24 25 21 C 0.000000 22 C 6.838139 0.000000 23 C 4.756153 8.826204 0.000000 24 C 7.934889 2.536618 9.768329 0.000000 25 C 2.091520 7.702612 5.217359 8.163284 0.000000 26 C 9.019887 3.022613 11.072220 1.401374 9.329998 27 C 8.099311 3.766587 9.713958 1.400865 7.979437 28 C 10.096066 4.404344 12.174998 2.421956 10.204040 29 C 9.280253 4.947910 10.948809 2.422024 8.981017 30 C 10.212771 5.202878 12.118459 2.791717 10.044646 31 C 11.475109 6.616612 13.395478 4.229652 11.163601 32 H 4.769513 4.230515 4.838664 5.697234 5.924668 33 H 3.245790 3.817507 6.102008 4.692807 3.888738 34 H 2.642729 4.445088 5.188147 5.972280 4.134691 35 H 6.321215 4.870008 5.693894 4.863500 6.510813 36 H 5.984191 5.798444 4.302287 6.375361 6.461514 37 H 6.874919 4.677759 5.930475 5.330816 7.535656 38 H 3.770788 5.622446 5.056764 5.623287 3.250910 39 H 4.680290 7.217145 3.372250 7.354120 4.237769 40 H 4.581015 8.524663 2.163068 9.986886 5.829134 41 H 5.641536 9.388824 2.141546 9.781060 5.299678 42 H 1.081183 6.862344 4.881900 8.274101 3.152433 43 H 7.557887 1.079925 9.796852 2.941569 8.488604 44 H 3.135868 8.551943 5.750755 8.775333 1.080506 45 H 9.165368 2.727140 11.317320 2.161987 9.697421 46 H 7.452777 4.030892 8.803047 2.146715 7.216300 47 H 10.971188 5.068209 13.169703 3.406308 11.141549 48 H 9.608611 5.890118 11.100503 3.406706 9.084189 26 27 28 29 30 26 C 0.000000 27 C 2.416601 0.000000 28 C 1.385765 2.791405 0.000000 29 C 2.791006 1.386781 2.428651 0.000000 30 C 2.407461 2.407675 1.400235 1.399193 0.000000 31 C 3.721602 3.722254 2.455580 2.455169 1.437935 32 H 6.805293 6.152812 8.075534 7.531808 8.391796 33 H 5.793971 4.970712 6.893204 6.215210 7.073190 34 H 7.003859 6.439054 8.236100 7.760429 8.568337 35 H 6.183208 4.663449 7.123822 5.846705 6.978468 36 H 7.650450 6.350266 8.708263 7.585759 8.678955 37 H 6.460413 5.535914 7.554291 6.776524 7.690869 38 H 6.962839 5.266578 7.825564 6.356670 7.560892 39 H 8.745052 6.945261 9.631535 8.024905 9.310817 40 H 11.157952 10.230677 12.393704 11.562666 12.578046 41 H 11.162364 9.422157 12.094438 10.501965 11.793507 42 H 9.289274 8.599979 10.445069 9.835595 10.692141 43 H 2.916250 4.303883 4.246765 5.302036 5.276634 44 H 9.948826 8.447421 10.722073 9.340042 10.442681 45 H 1.084505 3.404067 2.133978 3.875384 3.386150 46 H 3.394524 1.083543 3.874870 2.148421 3.394310 47 H 2.149180 3.875473 1.084101 3.409366 2.156964 48 H 3.875184 2.150576 3.409259 1.084205 2.155516 31 32 33 34 35 31 C 0.000000 32 H 9.801028 0.000000 33 H 8.398795 3.329141 0.000000 34 H 9.947011 2.562090 1.782537 0.000000 35 H 8.227080 3.061651 4.269771 4.699764 0.000000 36 H 9.963558 2.502378 4.748038 4.521824 1.777480 37 H 9.003503 2.488080 4.909260 4.831490 1.774753 38 H 8.741363 4.038718 2.568119 3.507181 3.450793 39 H 10.467810 4.301123 4.513773 4.670810 3.444533 40 H 13.943079 4.520705 6.127493 4.696307 6.453532 41 H 12.943719 5.785810 6.577178 6.217439 5.484496 42 H 12.001175 4.678174 3.636524 2.534640 6.707044 43 H 6.618676 5.166637 4.632302 5.206885 5.932627 44 H 11.473532 6.864805 4.778352 5.186485 7.124746 45 H 4.587371 6.825331 5.999197 7.008454 6.638032 46 H 4.600679 5.593113 4.466033 5.938471 3.824093 47 H 2.674360 8.950792 7.788391 9.076558 8.138209 48 H 2.673182 8.068380 6.700245 8.299862 6.075645 36 37 38 39 40 36 H 0.000000 37 H 1.773960 0.000000 38 H 3.963838 4.801302 0.000000 39 H 3.095618 4.632682 2.389674 0.000000 40 H 4.975211 6.200712 5.988191 4.955802 0.000000 41 H 4.460398 6.230052 4.724531 2.501791 4.297679 42 H 6.204869 6.991233 4.582106 5.346065 4.212124 43 H 6.842733 5.654961 6.600708 8.272081 9.365631 44 H 7.148283 8.296749 3.767926 4.598574 6.604414 45 H 7.949576 6.659195 7.483294 9.248890 11.197000 46 H 5.534971 4.947769 4.344350 5.923206 9.468552 47 H 9.688200 8.459283 8.860154 10.691207 13.301648 48 H 7.841757 7.200966 6.448652 8.003434 11.902606 41 42 43 44 45 41 H 0.000000 42 H 6.127612 0.000000 43 H 10.431209 7.513599 0.000000 44 H 5.502423 4.168872 9.341243 0.000000 45 H 11.600489 9.312986 2.267738 10.395583 0.000000 46 H 8.400224 8.020908 4.773624 7.652598 4.295423 47 H 13.147599 11.273379 4.702888 11.670133 2.461305 48 H 10.446310 10.254527 6.321819 9.328616 4.959529 46 47 48 46 H 0.000000 47 H 4.958953 0.000000 48 H 2.484574 4.301992 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894249 0.0617393 0.0598193 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6743174520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000002 -0.000001 -0.000042 Rot= 1.000000 -0.000010 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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2461 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 820 243. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242648 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003624 -0.000004443 0.000003892 2 9 -0.000001904 -0.000002198 0.000002387 3 9 -0.000001665 0.000002298 -0.000000665 4 8 -0.000004529 -0.000002491 0.000003448 5 7 -0.000014951 -0.000006485 0.000000397 6 7 -0.000010208 0.000001201 0.000004344 7 7 -0.000003330 0.000013034 0.000010115 8 7 0.000002431 -0.000010680 0.000004712 9 7 -0.000001731 -0.000004127 -0.000000602 10 6 0.000001536 0.000000659 -0.000004428 11 6 0.000002755 0.000001072 0.000000419 12 6 0.000003925 -0.000004934 -0.000003865 13 6 -0.000000521 -0.000003131 0.000008935 14 6 0.000000938 0.000004620 -0.000000514 15 6 0.000000698 0.000002665 -0.000017464 16 6 0.000008783 -0.000000141 -0.000007381 17 6 -0.000002910 0.000003507 0.000000599 18 6 0.000013416 0.000000335 0.000004592 19 6 -0.000009038 -0.000000344 -0.000006298 20 6 0.000004081 0.000002710 -0.000000304 21 6 0.000006803 0.000007989 0.000015413 22 6 -0.000004417 -0.000002471 -0.000007669 23 6 0.000000039 -0.000001943 0.000009331 24 6 -0.000001906 -0.000003796 -0.000003743 25 6 0.000007516 -0.000000954 -0.000006881 26 6 -0.000006085 0.000002081 -0.000005364 27 6 0.000000991 -0.000002359 0.000006815 28 6 0.000001830 0.000001117 -0.000009108 29 6 0.000001882 0.000002382 -0.000001503 30 6 -0.000001425 -0.000006084 0.000003079 31 6 0.000003834 0.000016034 -0.000002795 32 1 0.000000741 -0.000002826 -0.000001704 33 1 0.000001077 0.000000465 0.000003214 34 1 -0.000000433 -0.000003529 0.000000540 35 1 -0.000000922 0.000001371 -0.000002551 36 1 -0.000001391 0.000000601 -0.000003882 37 1 0.000000976 -0.000000832 -0.000004447 38 1 0.000003015 0.000001913 0.000002820 39 1 -0.000001178 0.000002443 0.000000026 40 1 0.000001506 -0.000001301 -0.000000536 41 1 -0.000000947 0.000003330 0.000002104 42 1 0.000000053 -0.000006017 0.000003899 43 1 -0.000000328 -0.000004892 -0.000001597 44 1 -0.000001655 0.000001646 0.000006137 45 1 0.000001053 -0.000001443 -0.000000986 46 1 -0.000002304 0.000002125 -0.000000887 47 1 -0.000000336 -0.000000881 -0.000003103 48 1 0.000000611 0.000002703 0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017464 RMS 0.000004898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010891 RMS 0.000002556 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= -1.99D-08 DEPred=-2.43D-08 R= 8.17D-01 Trust test= 8.17D-01 RLast= 1.42D-03 DXMaxT set to 1.63D-01 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00241 0.00400 0.00485 0.00729 0.00764 Eigenvalues --- 0.00961 0.01036 0.01321 0.01468 0.01534 Eigenvalues --- 0.01684 0.01719 0.01787 0.01846 0.02046 Eigenvalues --- 0.02090 0.02105 0.02150 0.02153 0.02175 Eigenvalues --- 0.02183 0.02185 0.02194 0.02202 0.02208 Eigenvalues --- 0.02214 0.02236 0.02243 0.02273 0.02280 Eigenvalues --- 0.02289 0.02401 0.02466 0.02499 0.02575 Eigenvalues --- 0.02789 0.03431 0.03987 0.04893 0.05031 Eigenvalues --- 0.05463 0.05644 0.05715 0.05829 0.06591 Eigenvalues --- 0.07141 0.07809 0.08471 0.09250 0.12555 Eigenvalues --- 0.14798 0.15734 0.15906 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16007 0.16028 0.16061 0.16167 0.16932 Eigenvalues --- 0.17402 0.19269 0.20414 0.21947 0.22071 Eigenvalues --- 0.22637 0.22772 0.23485 0.23888 0.24094 Eigenvalues --- 0.24188 0.24489 0.24688 0.24970 0.24990 Eigenvalues --- 0.25039 0.25213 0.25669 0.26003 0.27062 Eigenvalues --- 0.27962 0.28667 0.29289 0.29655 0.30458 Eigenvalues --- 0.31521 0.32601 0.32902 0.33914 0.34375 Eigenvalues --- 0.34481 0.34569 0.34606 0.34870 0.35245 Eigenvalues --- 0.35383 0.35467 0.35480 0.35526 0.35584 Eigenvalues --- 0.35639 0.35720 0.35886 0.36058 0.36129 Eigenvalues --- 0.36620 0.39598 0.39870 0.41889 0.42528 Eigenvalues --- 0.43024 0.43608 0.44862 0.45730 0.46476 Eigenvalues --- 0.46674 0.47036 0.47226 0.47546 0.47641 Eigenvalues --- 0.48187 0.48305 0.49260 0.50115 0.52472 Eigenvalues --- 0.52863 0.53353 0.54860 0.56711 0.60913 Eigenvalues --- 0.62286 0.65764 1.29417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.75339468D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23062 -0.06448 -0.13019 -0.03595 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031352 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29669 0.00000 0.00001 0.00003 0.00004 3.29672 R2 3.24142 -0.00000 -0.00001 -0.00000 -0.00001 3.24141 R3 2.55381 0.00000 -0.00000 0.00001 0.00001 2.55381 R4 2.53299 0.00000 -0.00000 -0.00001 -0.00001 2.53298 R5 2.65969 -0.00000 0.00000 -0.00002 -0.00002 2.65967 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00001 -0.00001 0.00001 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00001 -0.00000 0.00000 2.53494 R10 2.44977 -0.00001 0.00001 -0.00002 -0.00001 2.44976 R11 2.60903 0.00001 0.00001 0.00001 0.00002 2.60905 R12 2.49823 -0.00001 0.00000 -0.00002 -0.00001 2.49821 R13 2.49984 -0.00000 0.00001 -0.00001 -0.00000 2.49984 R14 2.56157 0.00000 0.00000 0.00001 0.00002 2.56158 R15 2.18840 -0.00000 0.00001 -0.00000 0.00000 2.18840 R16 2.93960 -0.00000 0.00001 0.00001 0.00002 2.93962 R17 2.92480 0.00000 0.00001 -0.00001 -0.00000 2.92480 R18 2.89472 0.00000 -0.00001 -0.00000 -0.00001 2.89471 R19 2.89272 -0.00000 -0.00001 -0.00000 -0.00001 2.89271 R20 2.84885 -0.00000 0.00000 -0.00001 -0.00001 2.84884 R21 2.06925 0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63362 -0.00000 -0.00000 -0.00000 -0.00001 2.63361 R25 2.63708 0.00000 0.00001 0.00000 0.00001 2.63709 R26 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06423 0.00000 -0.00001 0.00001 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61517 0.00001 -0.00001 0.00001 0.00001 2.61517 R30 2.63073 -0.00000 -0.00000 -0.00001 -0.00001 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00001 -0.00001 2.58585 R33 2.78744 -0.00000 0.00000 -0.00001 -0.00001 2.78743 R34 2.62047 -0.00001 0.00001 -0.00001 -0.00001 2.62046 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61799 0.00000 0.00000 0.00000 0.00001 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00001 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 -0.00000 0.00001 -0.00001 -0.00000 2.64821 R41 2.64725 -0.00001 0.00001 -0.00001 -0.00001 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00001 0.00001 2.61873 R44 2.04942 0.00000 -0.00001 0.00000 -0.00000 2.04941 R45 2.62064 0.00000 -0.00000 0.00001 0.00000 2.62064 R46 2.04760 0.00000 -0.00000 0.00001 0.00000 2.04760 R47 2.64606 -0.00001 0.00001 -0.00002 -0.00001 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00001 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00001 2.04885 R51 2.71730 0.00000 -0.00001 0.00001 0.00000 2.71731 A1 1.56116 -0.00000 -0.00000 -0.00000 -0.00001 1.56115 A2 1.87576 0.00000 -0.00003 0.00003 -0.00000 1.87576 A3 2.09781 -0.00000 0.00001 -0.00001 0.00000 2.09781 A4 1.91334 0.00000 -0.00000 0.00001 0.00000 1.91334 A5 2.26349 -0.00000 0.00000 0.00001 0.00002 2.26351 A6 1.95009 0.00000 -0.00001 0.00002 0.00001 1.95010 A7 1.79324 0.00000 -0.00000 0.00002 0.00002 1.79326 A8 1.79206 0.00001 -0.00003 0.00005 0.00002 1.79208 A9 1.87176 -0.00000 -0.00000 -0.00001 -0.00002 1.87174 A10 1.90136 0.00000 -0.00001 -0.00002 -0.00003 1.90133 A11 1.92930 0.00000 0.00001 -0.00002 -0.00001 1.92929 A12 1.92119 -0.00000 0.00000 0.00001 0.00001 1.92120 A13 1.91103 0.00000 -0.00002 0.00003 0.00001 1.91104 A14 1.92839 0.00000 0.00002 0.00002 0.00004 1.92843 A15 1.94105 0.00000 0.00001 -0.00001 0.00000 1.94105 A16 1.94882 -0.00000 -0.00000 -0.00002 -0.00002 1.94880 A17 1.85775 0.00000 -0.00002 0.00002 0.00000 1.85775 A18 1.92103 0.00000 -0.00001 0.00000 -0.00000 1.92103 A19 1.91102 -0.00000 0.00000 0.00000 0.00001 1.91103 A20 1.88194 -0.00000 0.00001 -0.00000 0.00001 1.88195 A21 1.92742 0.00001 -0.00001 0.00002 0.00001 1.92743 A22 1.89921 -0.00000 0.00001 -0.00002 -0.00001 1.89919 A23 1.87773 -0.00000 -0.00000 0.00001 0.00001 1.87774 A24 1.89411 -0.00000 -0.00002 0.00000 -0.00002 1.89409 A25 1.95340 -0.00000 0.00003 -0.00001 0.00002 1.95342 A26 1.91135 0.00000 -0.00001 0.00000 -0.00001 1.91134 A27 2.13218 0.00001 -0.00001 0.00005 0.00004 2.13222 A28 2.11554 -0.00000 0.00001 -0.00004 -0.00002 2.11552 A29 2.03546 -0.00000 0.00000 -0.00001 -0.00001 2.03545 A30 1.91789 0.00000 0.00001 -0.00001 0.00001 1.91790 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91861 0.00000 -0.00001 0.00001 -0.00000 1.91861 A33 1.90304 -0.00000 0.00000 -0.00000 0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98880 -0.00000 0.00000 -0.00001 -0.00001 1.98879 A37 2.11384 -0.00000 0.00001 -0.00001 0.00000 2.11385 A38 2.18054 0.00001 -0.00002 0.00002 0.00000 2.18055 A39 2.07454 0.00000 -0.00001 0.00002 0.00001 2.07455 A40 2.04873 -0.00000 0.00001 -0.00003 -0.00002 2.04871 A41 2.15989 0.00000 0.00000 0.00001 0.00001 2.15990 A42 2.12738 0.00000 -0.00000 0.00001 0.00000 2.12738 A43 2.06346 0.00000 0.00001 -0.00001 0.00001 2.06347 A44 2.09232 -0.00000 -0.00001 0.00000 -0.00001 2.09231 A45 2.00349 -0.00000 0.00000 -0.00002 -0.00002 2.00348 A46 2.07644 -0.00000 0.00000 -0.00001 -0.00001 2.07643 A47 2.20323 0.00001 -0.00000 0.00003 0.00003 2.20325 A48 2.04214 0.00000 -0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00001 -0.00000 0.00001 2.11467 A50 2.12638 0.00000 -0.00001 -0.00000 -0.00001 2.12638 A51 2.06686 0.00000 0.00000 0.00001 0.00001 2.06687 A52 2.12464 -0.00000 -0.00000 0.00000 0.00000 2.12464 A53 2.09169 -0.00000 0.00000 -0.00001 -0.00001 2.09168 A54 1.92505 -0.00000 0.00002 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0.00002 -0.00005 -0.00002 3.14004 D98 -0.00068 -0.00000 0.00000 -0.00001 -0.00000 -0.00069 D99 -0.00205 -0.00000 0.00000 -0.00003 -0.00002 -0.00208 D100 3.14038 0.00000 -0.00002 0.00002 -0.00000 3.14038 D101 -3.13341 0.00000 -0.00002 0.00001 -0.00001 -3.13342 D102 0.02127 -0.00000 -0.00004 -0.00001 -0.00004 0.02123 D103 0.00814 -0.00000 -0.00000 -0.00002 -0.00002 0.00811 D104 -3.12037 -0.00000 -0.00002 -0.00004 -0.00005 -3.12042 D105 3.13514 -0.00000 0.00002 -0.00001 0.00001 3.13514 D106 -0.00357 -0.00000 0.00002 -0.00001 0.00001 -0.00356 D107 -0.00641 0.00000 -0.00000 0.00002 0.00002 -0.00639 D108 3.13807 0.00000 0.00000 0.00002 0.00002 3.13809 D109 -0.00449 0.00000 0.00000 0.00002 0.00002 -0.00447 D110 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D111 3.12419 0.00000 0.00002 0.00003 0.00005 3.12423 D112 -0.01078 0.00000 0.00001 0.00001 0.00003 -0.01075 D113 0.00107 -0.00000 0.00000 -0.00001 -0.00000 0.00106 D114 -3.13880 -0.00000 -0.00000 -0.00000 -0.00001 -3.13880 D115 3.13974 -0.00000 -0.00000 -0.00001 -0.00001 3.13973 D116 -0.00013 -0.00000 -0.00001 -0.00000 -0.00001 -0.00014 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13937 -0.00000 0.00000 -0.00003 -0.00003 -3.13940 D119 3.13403 0.00000 0.00000 0.00001 0.00002 3.13405 D120 -0.00438 -0.00000 0.00000 -0.00001 -0.00001 -0.00439 D121 0.00267 0.00000 -0.00000 0.00000 -0.00000 0.00266 D122 3.14107 0.00000 -0.00000 0.00002 0.00002 3.14109 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00223 0.00000 0.00000 0.00002 0.00002 -0.00221 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001882 0.000006 NO RMS Displacement 0.000314 0.000004 NO Predicted change in Energy=-8.751864D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758041 -1.549987 2.613388 2 9 0 -3.555712 -0.924034 1.740452 3 9 0 -6.938516 -0.987045 -1.491678 4 8 0 -0.783361 0.306894 -1.221547 5 7 0 -2.204080 2.004773 0.784417 6 7 0 1.569272 -1.036917 0.238791 7 7 0 -1.995077 2.742509 -0.325548 8 7 0 -3.830281 3.466119 0.764345 9 7 0 8.696917 0.779906 -1.731494 10 6 0 -1.506656 -0.179397 -0.116448 11 6 0 -0.867529 -1.537702 0.291407 12 6 0 -1.387921 0.834307 1.047078 13 6 0 -2.976190 -0.397509 -0.489750 14 6 0 -0.783524 -2.491219 -0.903146 15 6 0 0.498812 -1.349272 0.899920 16 6 0 -3.934684 -0.764263 0.453133 17 6 0 -3.420028 -0.237784 -1.803099 18 6 0 2.669225 -0.932506 1.066680 19 6 0 -5.270052 -0.968468 0.152729 20 6 0 -4.751735 -0.433670 -2.158317 21 6 0 -3.306989 2.438645 1.412743 22 6 0 2.416421 -1.173216 2.389780 23 6 0 -5.651633 -0.795746 -1.169188 24 6 0 3.974002 -0.574141 0.479406 25 6 0 -2.994062 3.607755 -0.293078 26 6 0 5.158417 -0.668142 1.222486 27 6 0 4.034128 -0.130324 -0.847931 28 6 0 6.375679 -0.318658 0.659907 29 6 0 5.246930 0.220166 -1.421896 30 6 0 6.421056 0.127670 -0.666508 31 6 0 7.681707 0.489070 -1.256262 32 1 0 -1.519408 -1.969123 1.058184 33 1 0 -0.343633 1.144650 1.131915 34 1 0 -1.718965 0.407724 1.993789 35 1 0 -0.125322 -2.073482 -1.665662 36 1 0 -1.773622 -2.651257 -1.335937 37 1 0 -0.383478 -3.455360 -0.582376 38 1 0 -1.026769 1.241619 -1.341748 39 1 0 -2.694727 0.038998 -2.559143 40 1 0 -5.980412 -1.248879 0.920165 41 1 0 -5.093159 -0.310695 -3.178923 42 1 0 -3.674942 1.985762 2.322944 43 1 0 3.095771 -1.142571 3.228696 44 1 0 -3.115724 4.364326 -1.054848 45 1 0 5.135844 -1.028121 2.245252 46 1 0 3.117088 -0.061807 -1.421000 47 1 0 7.290073 -0.394607 1.237301 48 1 0 5.290405 0.565822 -2.448603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445480 0.000000 3 F 8.741021 4.679102 0.000000 4 O 4.531076 4.239640 6.295489 0.000000 5 N 4.975501 3.364346 6.045368 2.987495 0.000000 6 N 2.561259 5.341646 8.682135 3.077872 4.877271 7 N 5.885790 4.488594 6.301351 2.864139 1.349059 8 N 7.045067 4.505732 5.880598 4.817489 2.186428 9 N 9.345167 12.848530 15.736784 9.505759 11.254414 10 C 3.802548 2.863772 5.661153 1.407437 2.463444 11 C 2.834470 3.114907 6.351338 2.387184 3.818188 12 C 3.569781 2.876082 6.369592 2.406308 1.450895 13 C 4.990205 2.363657 4.129339 2.416652 2.826767 14 C 3.953271 4.138804 6.363398 2.816170 5.007973 15 C 1.744551 4.162509 7.820793 2.981187 4.309128 16 C 5.225488 1.351420 3.585377 3.725959 3.282119 17 C 6.219605 3.611939 3.610836 2.754431 3.633570 18 C 2.534998 6.261300 9.942679 4.323477 5.697051 19 C 6.536888 2.337050 2.342689 4.862672 4.317335 20 C 7.373801 4.107471 2.352157 4.144148 4.593064 21 C 5.820240 3.387752 5.775725 4.225227 1.341434 22 C 1.715279 6.012494 10.129917 5.046881 5.833167 23 C 7.480687 3.588223 1.340396 4.991856 4.852330 24 C 3.981025 7.642595 11.096789 5.128544 6.701681 25 C 7.009145 4.998780 6.173131 4.079821 2.086772 26 C 4.698465 8.733259 12.401781 6.498363 7.844918 27 C 4.972818 8.058249 11.024850 4.851696 6.792528 28 C 6.073724 10.008325 13.503475 7.428528 8.889662 29 C 6.290237 9.423171 12.245298 6.034242 7.973092 30 C 6.755886 10.316755 13.431369 7.227988 8.945483 31 C 8.189573 11.715662 14.696437 8.467099 10.207375 32 H 2.789464 2.388353 6.069020 3.304420 4.041729 33 H 3.266422 3.868749 7.410793 2.536529 2.078901 34 H 3.217466 2.282848 6.429430 3.350210 2.061185 35 H 4.400527 4.968945 6.901466 2.509271 5.191944 36 H 4.818639 3.952633 5.428626 3.121595 5.134181 37 H 3.891840 4.676131 7.063139 3.837056 5.915722 38 H 5.159623 4.537131 6.319666 0.973349 2.547360 39 H 6.418844 4.489459 4.494663 2.348244 3.909527 40 H 6.954452 2.580225 2.608353 5.832383 4.986518 41 H 8.326058 5.190393 2.590287 4.773583 5.423674 42 H 5.677783 2.969921 5.834367 4.872706 2.128583 43 H 2.451443 6.819447 11.090223 6.078921 6.630889 44 H 7.964992 5.997836 6.591034 4.682997 3.127536 45 H 4.424142 8.706825 12.639482 6.988415 8.075083 46 H 4.904699 7.434008 10.098328 3.922910 6.119595 47 H 6.774656 10.870350 14.500037 8.468670 9.803115 48 H 7.116370 9.900587 12.364207 6.201882 8.287961 6 7 8 9 10 6 N 0.000000 7 N 5.225622 0.000000 8 N 7.050441 2.253764 0.000000 9 N 7.614866 10.961168 13.052802 0.000000 10 C 3.212923 2.969817 4.411895 10.375044 0.000000 11 C 2.488283 4.469028 5.834364 10.046992 1.555578 12 C 3.591629 2.427751 3.601596 10.460754 1.547735 13 C 4.647670 3.293821 4.150885 11.797866 1.531814 14 C 2.992435 5.403091 6.895878 10.063060 2.546828 15 C 1.296357 4.946102 6.476683 8.869423 2.534466 16 C 5.514872 4.082386 4.243099 12.911792 2.561603 17 C 5.449866 3.618810 4.525370 12.159817 2.551311 18 C 1.380652 6.099160 7.853846 6.862594 4.405106 19 C 6.840208 4.972481 4.702401 14.201525 3.854638 20 C 6.787132 4.587627 4.959777 13.510039 3.842449 21 C 6.102099 2.198887 1.322860 12.519241 3.526154 22 C 2.315814 6.493629 7.949010 7.761715 4.760188 23 C 7.360845 5.157653 5.021889 14.445752 4.320761 24 C 2.460647 6.875902 8.792709 5.387712 5.527069 25 C 6.532984 1.321997 1.355532 12.113824 4.072602 26 C 3.739735 8.074740 9.904479 4.831544 6.815778 27 C 2.842251 6.699057 8.796748 4.832266 5.589076 28 C 4.877989 8.967241 10.885636 3.509100 7.921700 29 C 4.226501 7.746667 9.884919 3.508784 6.890194 30 C 5.071059 8.819577 10.875776 2.595987 7.952703 31 C 6.475004 9.979196 12.061159 1.158050 9.282890 32 H 3.328717 4.933604 5.913403 10.941332 2.140804 33 H 3.035805 2.721143 4.204883 9.490189 2.159661 34 H 3.997438 3.302542 3.914457 11.068281 2.200656 35 H 2.751918 5.337195 7.093577 9.272434 2.809930 36 H 4.032469 5.492053 6.786997 11.025494 2.769209 37 H 3.215030 6.409118 7.848630 10.085213 3.494360 38 H 3.798587 2.054982 4.152554 9.742441 1.936734 39 H 5.212266 3.575952 4.907160 11.445675 2.725063 40 H 7.583332 5.776320 5.184452 15.052283 4.715171 41 H 7.523041 5.202107 5.604333 13.908653 4.717944 42 H 6.401724 3.226318 2.155184 13.074994 3.916633 43 H 3.358704 7.324154 8.676592 7.724781 5.770618 44 H 7.266093 2.101908 2.151007 12.363026 4.910714 45 H 4.092236 8.466209 10.138179 5.636019 7.100758 46 H 2.470118 5.932827 8.092462 5.651493 4.805694 47 H 5.842701 9.924616 11.780967 3.488901 8.902887 48 H 4.861860 7.894528 10.095626 3.487750 7.224565 11 12 13 14 15 11 C 0.000000 12 C 2.543280 0.000000 13 C 2.521249 2.530179 0.000000 14 C 1.530754 3.902280 3.059787 0.000000 15 C 1.507542 2.889539 3.861693 2.489875 0.000000 16 C 3.167302 3.064995 1.393646 3.840791 4.494190 17 C 3.548520 3.660921 1.395489 3.583160 4.888663 18 C 3.670959 4.425207 5.880426 4.269811 2.216348 19 C 4.441336 4.372733 2.449608 4.854130 5.829503 20 C 4.723038 4.816384 2.436797 4.642806 6.144866 21 C 4.797884 2.527930 3.431133 6.002897 5.394017 22 C 3.914121 4.506220 6.162277 4.777043 2.434729 23 C 5.056826 5.074263 2.788947 5.161772 6.512724 24 C 4.940063 5.572809 7.019660 5.312316 3.585332 25 C 5.598169 3.473862 4.010129 6.515837 6.180253 26 C 6.159145 6.718830 8.317261 6.568759 4.720160 27 C 5.225423 5.824104 7.024545 5.365319 4.127866 28 C 7.354313 7.858290 9.422599 7.643124 5.971376 29 C 6.588788 7.105931 8.298802 6.632277 5.513492 30 C 7.537542 8.025948 9.413569 7.669456 6.301431 31 C 8.921464 9.363905 10.722142 8.981479 7.721568 32 H 1.094996 2.806534 2.643536 2.158917 2.117186 33 H 2.859359 1.092725 3.455200 4.189812 2.642571 34 H 2.721715 1.089874 2.897754 4.203707 3.033499 35 H 2.160567 4.172331 3.509858 1.090488 2.737924 36 H 2.170082 4.239892 2.691019 1.092343 3.443571 37 H 2.162224 4.697368 4.010136 1.092016 2.722360 38 H 3.227566 2.450066 2.685680 3.766380 3.750359 39 H 3.735006 3.917280 2.133576 3.577292 4.908269 40 H 5.159489 5.044476 3.426082 5.645840 6.480033 41 H 5.603988 5.735756 3.423558 5.339175 6.998981 42 H 4.942015 2.860795 3.752264 6.229873 5.528804 43 H 4.948893 5.363861 7.158957 5.825797 3.494298 44 H 6.457609 4.456953 4.797278 7.242973 7.037840 45 H 6.333851 6.889396 8.583880 6.862360 4.838917 46 H 4.581242 5.214359 6.173164 4.624391 3.728218 47 H 8.291433 8.766642 10.410517 8.611636 6.866327 48 H 7.060639 7.542672 8.549953 6.973274 6.151386 16 17 18 19 20 16 C 0.000000 17 C 2.373317 0.000000 18 C 6.634483 6.767368 0.000000 19 C 1.383890 2.789580 7.991791 0.000000 20 C 2.756181 1.392119 8.106793 2.428084 0.000000 21 C 3.401981 4.185414 6.870193 4.129125 4.805201 22 C 6.652396 7.247027 1.368373 8.008008 8.521418 23 C 2.362378 2.386049 8.617105 1.386687 1.385385 24 C 7.911015 7.745621 1.475046 9.258226 9.116787 25 C 4.533888 4.153285 7.384831 5.130370 4.785567 26 C 9.126096 9.106541 2.508035 10.487495 10.473582 27 C 8.099174 7.515872 2.484390 9.395296 8.888224 28 C 10.322059 10.100931 3.778898 11.674868 11.479327 29 C 9.422679 8.687416 3.763805 10.700431 10.047045 30 C 10.454209 9.913240 4.266632 11.770925 11.285914 31 C 11.808193 11.138934 5.704552 13.109452 12.500225 32 H 2.766104 3.846665 4.315008 3.986037 4.811592 33 H 4.123147 4.470977 3.660075 5.449191 5.722594 34 H 2.942207 4.210303 4.681022 4.230086 5.210145 35 H 4.551328 3.774091 4.071487 5.567392 4.933091 36 H 3.381080 2.958673 5.335314 4.156071 3.803045 37 H 4.574423 4.589509 4.289892 5.532054 5.540385 38 H 3.962465 2.851169 4.918102 5.012325 4.165183 39 H 3.355076 1.083639 6.546938 3.873183 2.148339 40 H 2.153595 3.872214 8.656661 1.082681 3.413394 41 H 3.839221 2.167389 8.869408 3.400568 1.083204 42 H 3.335611 4.693972 7.095277 3.997710 5.205270 43 H 7.567969 8.282103 2.213680 8.915093 9.544935 44 H 5.408061 4.672461 8.125451 5.876909 5.187961 45 H 9.249637 9.498248 2.735394 10.614372 10.840157 46 H 7.330301 6.550637 2.673435 8.581537 7.912034 47 H 11.258185 11.134401 4.655178 12.619919 12.511470 48 H 9.761735 8.771208 4.633874 10.983817 10.095931 21 22 23 24 25 21 C 0.000000 22 C 6.837950 0.000000 23 C 4.756575 8.826224 0.000000 24 C 7.934786 2.536628 9.768307 0.000000 25 C 2.091547 7.702515 5.217382 8.163265 0.000000 26 C 9.019502 3.022618 11.072198 1.401372 9.329691 27 C 8.099521 3.766613 9.713906 1.400861 7.979759 28 C 10.095719 4.404368 12.174951 2.421962 10.203771 29 C 9.280429 4.947946 10.948727 2.422028 8.981310 30 C 10.212676 5.202913 12.118383 2.791725 10.044645 31 C 11.475011 6.616650 13.395383 4.229661 11.163599 32 H 4.769651 4.230528 4.838727 5.697238 5.924700 33 H 3.245730 3.817410 6.102055 4.692759 3.888736 34 H 2.642740 4.444952 5.188318 5.972210 4.134710 35 H 6.321303 4.870066 5.693787 4.863517 6.510768 36 H 5.984443 5.798451 4.302289 6.375349 6.461599 37 H 6.875079 4.677748 5.930544 5.330707 7.535677 38 H 3.770874 5.622392 5.056679 5.623282 3.250930 39 H 4.680711 7.217003 3.372250 7.353956 4.238004 40 H 4.581228 8.524804 2.163058 9.986986 5.828991 41 H 5.642045 9.388726 2.141542 9.780909 5.299864 42 H 1.081184 6.862093 4.882528 8.273941 3.152464 43 H 7.557653 1.079924 9.796875 2.941598 8.488495 44 H 3.135895 8.551869 5.750674 8.775341 1.080507 45 H 9.164767 2.727124 11.317334 2.161986 9.696898 46 H 7.453263 4.030908 8.802985 2.146703 7.216927 47 H 10.970680 5.068228 13.169657 3.406312 11.141113 48 H 9.608987 5.890160 11.100404 3.406709 9.084714 26 27 28 29 30 26 C 0.000000 27 C 2.416588 0.000000 28 C 1.385771 2.791398 0.000000 29 C 2.791000 1.386783 2.428643 0.000000 30 C 2.407462 2.407675 1.400229 1.399192 0.000000 31 C 3.721603 3.722259 2.455573 2.455174 1.437936 32 H 6.805358 6.152741 8.075584 7.531741 8.391786 33 H 5.793701 4.970930 6.892983 6.215386 7.073160 34 H 7.003627 6.439173 8.235905 7.760527 8.568288 35 H 6.183387 4.663215 7.123951 5.846480 6.978427 36 H 7.650585 6.350057 8.708359 7.585553 8.678901 37 H 6.460551 5.535489 7.554361 6.776119 7.690700 38 H 6.962688 5.266761 7.825428 6.356815 7.560882 39 H 8.744864 6.945100 9.631327 8.024716 9.310608 40 H 11.158054 10.230754 12.393789 11.562722 12.578109 41 H 11.162212 9.421965 12.094251 10.501733 11.793284 42 H 9.288835 8.600119 10.444665 9.835699 10.691984 43 H 2.916243 4.303957 4.246800 5.302127 5.276708 44 H 9.948538 8.447785 10.721821 9.340384 10.442712 45 H 1.084502 3.404056 2.133975 3.875375 3.386144 46 H 3.394509 1.083544 3.874863 2.148427 3.394314 47 H 2.149185 3.875463 1.084098 3.409355 2.156954 48 H 3.875175 2.150581 3.409245 1.084202 2.155507 31 32 33 34 35 31 C 0.000000 32 H 9.801015 0.000000 33 H 8.398765 3.329184 0.000000 34 H 9.946964 2.562144 1.782533 0.000000 35 H 8.227027 3.061650 4.269715 4.699751 0.000000 36 H 9.963496 2.502348 4.748060 4.521883 1.777481 37 H 9.003325 2.488106 4.909223 4.831518 1.774751 38 H 8.741350 4.038716 2.568091 3.507182 3.450713 39 H 10.467590 4.301044 4.513759 4.670895 3.444230 40 H 13.943127 4.520880 6.127568 4.696480 6.453568 41 H 12.943471 5.785771 6.577184 6.217577 5.484230 42 H 12.001012 4.678361 3.636433 2.534639 6.707178 43 H 6.618755 5.166642 4.632210 5.206735 5.932687 44 H 11.473565 6.864816 4.778361 5.186504 7.124673 45 H 4.587362 6.825467 5.998760 7.008087 6.638365 46 H 4.600690 5.592969 4.466487 5.938742 3.823600 47 H 2.674345 8.950874 7.788061 9.076276 8.138421 48 H 2.673180 8.068274 6.700562 8.300067 6.075279 36 37 38 39 40 36 H 0.000000 37 H 1.773961 0.000000 38 H 3.963875 4.801259 0.000000 39 H 3.095503 4.632496 2.389650 0.000000 40 H 4.975313 6.200956 5.988105 4.955799 0.000000 41 H 4.460286 6.229933 4.724449 2.501777 4.297665 42 H 6.205190 6.991454 4.582198 5.346540 4.212586 43 H 6.842733 5.654948 6.600656 8.271944 9.365773 44 H 7.148332 8.296739 3.767936 4.598761 6.604178 45 H 7.949856 6.659571 7.483054 9.248718 11.197130 46 H 5.534576 4.947066 4.344739 5.923067 9.468616 47 H 9.688374 8.459481 8.859943 10.690988 13.301734 48 H 7.841435 7.200393 6.448916 8.003255 11.902648 41 42 43 44 45 41 H 0.000000 42 H 6.128262 0.000000 43 H 10.431116 7.513283 0.000000 44 H 5.502523 4.168905 9.341163 0.000000 45 H 11.600382 9.312330 2.267633 10.395072 0.000000 46 H 8.400023 8.021305 4.773697 7.653278 4.295410 47 H 13.147414 11.272815 4.702901 11.669705 2.461303 48 H 10.446054 10.254820 6.321926 9.329212 4.959518 46 47 48 46 H 0.000000 47 H 4.958944 0.000000 48 H 2.484591 4.301974 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894141 0.0617386 0.0598205 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6685406244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000019 -0.000005 -0.000003 Rot= 1.000000 -0.000010 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1623 869. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242649 A.U. after 5 cycles NFock= 5 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 -0.000000312 -0.000004957 -0.000003695 2 9 0.000002922 -0.000001698 -0.000000863 3 9 -0.000004407 0.000000698 -0.000000978 4 8 -0.000000615 -0.000002055 -0.000004106 5 7 -0.000008870 0.000002277 0.000004899 6 7 -0.000004928 -0.000001819 0.000005489 7 7 -0.000000158 0.000000037 0.000001796 8 7 -0.000000522 -0.000001900 0.000006603 9 7 -0.000006693 0.000010667 0.000006321 10 6 0.000004886 -0.000000615 -0.000000734 11 6 0.000001471 0.000007373 0.000001011 12 6 0.000004641 -0.000003786 -0.000002601 13 6 -0.000005097 -0.000003030 0.000004803 14 6 0.000000172 0.000000750 -0.000002018 15 6 0.000002877 0.000004373 -0.000008053 16 6 0.000008089 -0.000000016 0.000000509 17 6 -0.000000958 0.000002440 0.000000054 18 6 0.000004240 0.000001625 0.000000396 19 6 -0.000008242 -0.000000303 -0.000007756 20 6 -0.000001166 0.000001397 -0.000001236 21 6 0.000004529 0.000001737 -0.000000526 22 6 -0.000000550 -0.000003388 -0.000003010 23 6 0.000005418 0.000001522 0.000007914 24 6 0.000000188 -0.000002878 -0.000002073 25 6 0.000002912 -0.000003915 0.000010460 26 6 -0.000000273 0.000001321 -0.000006178 27 6 0.000001073 -0.000000980 -0.000000221 28 6 -0.000004563 -0.000000143 -0.000003454 29 6 0.000000766 0.000002437 0.000000918 30 6 -0.000002622 0.000008848 0.000004672 31 6 0.000009701 -0.000013430 -0.000015447 32 1 -0.000001393 -0.000003348 0.000000766 33 1 0.000000917 -0.000001306 0.000003777 34 1 -0.000002697 -0.000004047 0.000001610 35 1 -0.000000748 0.000001741 -0.000002305 36 1 -0.000001191 0.000000941 -0.000003851 37 1 0.000000077 -0.000000176 -0.000004912 38 1 0.000002684 0.000003292 0.000003013 39 1 -0.000001335 0.000002827 0.000001366 40 1 0.000002124 -0.000001602 0.000001037 41 1 -0.000000494 0.000003702 0.000001468 42 1 -0.000001600 -0.000003697 0.000002932 43 1 0.000001108 -0.000004484 -0.000001733 44 1 -0.000001817 0.000001023 0.000007160 45 1 0.000001134 -0.000002532 0.000000175 46 1 -0.000000421 0.000002130 -0.000001493 47 1 0.000000379 -0.000000879 -0.000001203 48 1 -0.000000636 0.000003828 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015447 RMS 0.000004004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018537 RMS 0.000002276 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.01D-09 DEPred=-8.75D-09 R= 5.73D-01 Trust test= 5.73D-01 RLast= 1.22D-03 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00171 0.00375 0.00474 0.00645 0.00740 Eigenvalues --- 0.00946 0.01019 0.01332 0.01414 0.01522 Eigenvalues --- 0.01691 0.01729 0.01794 0.02031 0.02086 Eigenvalues --- 0.02097 0.02148 0.02152 0.02172 0.02181 Eigenvalues --- 0.02184 0.02193 0.02201 0.02208 0.02213 Eigenvalues --- 0.02236 0.02243 0.02273 0.02279 0.02288 Eigenvalues --- 0.02396 0.02426 0.02497 0.02571 0.02740 Eigenvalues --- 0.02791 0.03942 0.04774 0.04893 0.05244 Eigenvalues --- 0.05517 0.05645 0.05716 0.05847 0.07131 Eigenvalues --- 0.07242 0.07813 0.08506 0.09243 0.12546 Eigenvalues --- 0.14836 0.15728 0.15934 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16020 0.16053 0.16095 0.16168 0.16954 Eigenvalues --- 0.17456 0.19197 0.20327 0.21991 0.22069 Eigenvalues --- 0.22628 0.22747 0.23467 0.23895 0.24122 Eigenvalues --- 0.24225 0.24517 0.24632 0.24953 0.24987 Eigenvalues --- 0.25130 0.25134 0.25674 0.26042 0.27079 Eigenvalues --- 0.27984 0.28906 0.29290 0.29744 0.30935 Eigenvalues --- 0.31537 0.32805 0.33630 0.33929 0.34473 Eigenvalues --- 0.34560 0.34574 0.34696 0.34874 0.35225 Eigenvalues --- 0.35455 0.35477 0.35493 0.35525 0.35615 Eigenvalues --- 0.35659 0.35714 0.35890 0.36083 0.36251 Eigenvalues --- 0.36800 0.39541 0.39986 0.41888 0.42586 Eigenvalues --- 0.43040 0.43662 0.44781 0.45829 0.46340 Eigenvalues --- 0.46674 0.46950 0.47181 0.47542 0.47615 Eigenvalues --- 0.48076 0.48656 0.49254 0.50645 0.52629 Eigenvalues --- 0.52976 0.53446 0.55048 0.56722 0.60821 Eigenvalues --- 0.62729 0.65814 1.29923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.93108688D-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: 1.83406 -0.83406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037862 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 0.00003 0.00001 0.00004 3.29676 R2 3.24141 0.00000 -0.00001 -0.00000 -0.00001 3.24140 R3 2.55381 -0.00000 0.00000 0.00000 0.00001 2.55382 R4 2.53298 0.00000 -0.00001 0.00000 -0.00001 2.53298 R5 2.65967 0.00000 -0.00001 0.00000 -0.00001 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00001 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00001 2.74180 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53495 R10 2.44976 -0.00001 -0.00001 -0.00001 -0.00001 2.44975 R11 2.60905 0.00000 0.00002 0.00001 0.00002 2.60908 R12 2.49821 -0.00000 -0.00001 -0.00000 -0.00001 2.49820 R13 2.49984 -0.00000 -0.00000 -0.00001 -0.00001 2.49984 R14 2.56158 -0.00000 0.00001 0.00000 0.00001 2.56160 R15 2.18840 -0.00001 0.00000 -0.00000 0.00000 2.18840 R16 2.93962 -0.00001 0.00001 -0.00001 0.00001 2.93963 R17 2.92480 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R18 2.89471 0.00000 -0.00001 0.00000 -0.00001 2.89470 R19 2.89271 0.00000 -0.00001 0.00000 -0.00001 2.89270 R20 2.84884 -0.00000 -0.00000 -0.00000 -0.00001 2.84883 R21 2.06924 0.00000 -0.00000 0.00000 -0.00000 2.06924 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05956 0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 -0.00001 -0.00001 -0.00001 -0.00001 2.63360 R25 2.63709 0.00000 0.00001 0.00001 0.00001 2.63710 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61517 0.00000 0.00001 0.00000 0.00001 2.61518 R30 2.63072 0.00000 -0.00001 -0.00000 -0.00001 2.63071 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00001 -0.00000 -0.00001 2.58584 R33 2.78743 -0.00000 -0.00001 0.00000 -0.00000 2.78743 R34 2.62046 -0.00000 -0.00001 -0.00000 -0.00001 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00001 0.00000 0.00001 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00001 0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61873 -0.00000 0.00001 -0.00000 0.00001 2.61873 R44 2.04941 0.00000 -0.00000 0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00001 0.00000 -0.00001 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04884 R51 2.71731 0.00000 0.00000 0.00000 0.00000 2.71731 A1 1.56115 0.00000 -0.00001 -0.00000 -0.00001 1.56114 A2 1.87576 0.00000 -0.00000 -0.00000 -0.00000 1.87575 A3 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26351 -0.00000 0.00001 0.00000 0.00002 2.26352 A6 1.95010 0.00000 0.00001 0.00000 0.00001 1.95012 A7 1.79326 -0.00000 0.00002 -0.00001 0.00001 1.79327 A8 1.79208 -0.00000 0.00002 -0.00001 0.00001 1.79209 A9 1.87174 -0.00000 -0.00002 0.00000 -0.00001 1.87173 A10 1.90133 0.00000 -0.00003 0.00002 -0.00001 1.90132 A11 1.92929 0.00000 -0.00001 0.00002 0.00002 1.92931 A12 1.92120 -0.00000 0.00001 -0.00002 -0.00002 1.92118 A13 1.91104 0.00000 0.00001 -0.00002 -0.00001 1.91104 A14 1.92843 -0.00000 0.00003 -0.00001 0.00002 1.92845 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94880 -0.00000 -0.00001 -0.00000 -0.00002 1.94879 A17 1.85775 0.00000 0.00000 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A36 1.98879 -0.00000 -0.00001 -0.00000 -0.00001 1.98878 A37 2.11385 -0.00000 0.00000 -0.00000 -0.00000 2.11385 A38 2.18055 0.00001 0.00000 0.00001 0.00001 2.18056 A39 2.07455 -0.00000 0.00001 -0.00001 -0.00000 2.07455 A40 2.04871 0.00000 -0.00002 0.00000 -0.00001 2.04869 A41 2.15990 0.00000 0.00001 0.00000 0.00001 2.15991 A42 2.12738 -0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06347 0.00000 0.00001 0.00000 0.00001 2.06347 A44 2.09231 0.00000 -0.00001 -0.00000 -0.00001 2.09230 A45 2.00348 -0.00000 -0.00001 -0.00001 -0.00002 2.00346 A46 2.07643 -0.00000 -0.00001 -0.00000 -0.00001 2.07642 A47 2.20325 0.00000 0.00002 0.00001 0.00003 2.20328 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04213 A49 2.11467 -0.00000 0.00001 -0.00000 0.00000 2.11468 A50 2.12638 0.00000 -0.00001 0.00000 -0.00000 2.12637 A51 2.06687 -0.00000 0.00001 0.00000 0.00001 2.06687 A52 2.12464 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09168 0.00000 -0.00001 -0.00000 -0.00001 2.09167 A54 1.92503 0.00000 -0.00001 0.00001 -0.00001 1.92502 A55 2.13963 0.00000 -0.00001 -0.00000 -0.00001 2.13962 A56 2.21850 -0.00000 0.00003 -0.00000 0.00002 2.21852 A57 1.92123 -0.00000 0.00002 0.00000 0.00002 1.92125 A58 2.10967 0.00000 -0.00002 -0.00001 -0.00003 2.10964 A59 2.25224 0.00000 0.00001 0.00000 0.00001 2.25225 A60 2.06663 0.00000 0.00001 0.00000 0.00001 2.06664 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A62 2.13464 0.00000 -0.00001 -0.00000 -0.00001 2.13463 A63 2.11789 -0.00000 0.00002 -0.00000 0.00001 2.11791 A64 2.08539 0.00000 -0.00001 0.00000 -0.00000 2.08539 A65 2.07990 -0.00000 -0.00001 -0.00000 -0.00001 2.07989 A66 2.00087 0.00000 -0.00002 0.00001 -0.00001 2.00086 A67 2.12475 -0.00000 0.00001 -0.00000 0.00001 2.12475 A68 2.15756 -0.00000 0.00001 -0.00001 -0.00000 2.15756 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09988 0.00000 0.00000 0.00000 0.00001 2.09989 A71 2.07699 -0.00000 -0.00001 -0.00000 -0.00001 2.07698 A72 2.10571 0.00000 0.00001 0.00000 0.00001 2.10572 A73 2.07697 0.00000 -0.00001 0.00000 -0.00001 2.07696 A74 2.10050 -0.00000 0.00001 -0.00000 0.00000 2.10050 A75 2.08682 0.00000 0.00000 0.00000 0.00000 2.08682 A76 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09384 -0.00000 -0.00000 0.00000 -0.00000 2.09384 A78 2.08716 0.00000 -0.00000 -0.00000 -0.00000 2.08715 A79 2.10317 -0.00000 0.00001 0.00000 0.00001 2.10318 A80 2.09286 -0.00000 -0.00001 0.00000 -0.00001 2.09286 A81 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A82 2.09098 0.00000 -0.00000 0.00000 -0.00000 2.09098 A83 2.09168 -0.00000 0.00001 -0.00000 0.00001 2.09169 A84 3.14177 -0.00000 0.00001 -0.00001 -0.00001 3.14177 A85 3.14190 -0.00002 0.00037 -0.00081 -0.00045 3.14145 D1 0.00620 0.00000 -0.00001 0.00002 0.00001 0.00621 D2 -3.13838 0.00000 0.00003 -0.00001 0.00002 -3.13836 D3 -0.00612 -0.00000 -0.00000 -0.00001 -0.00002 -0.00614 D4 3.12647 0.00000 0.00004 0.00002 0.00006 3.12653 D5 -2.90057 0.00000 -0.00007 0.00001 -0.00006 -2.90063 D6 -0.82170 0.00000 -0.00008 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0.00002 -0.00404 D25 3.13230 0.00000 0.00003 -0.00000 0.00003 3.13233 D26 0.01601 -0.00000 -0.00006 0.00002 -0.00004 0.01597 D27 -3.13322 0.00000 0.00001 -0.00000 0.00001 -3.13321 D28 -0.00733 0.00000 0.00000 0.00001 0.00001 -0.00732 D29 3.13961 -0.00000 0.00002 -0.00002 0.00001 3.13961 D30 -0.92902 -0.00000 0.00000 -0.00001 -0.00001 -0.92903 D31 1.22432 0.00000 -0.00001 0.00000 -0.00001 1.22431 D32 -3.00935 0.00000 -0.00001 -0.00001 -0.00001 -3.00936 D33 -2.99505 -0.00000 0.00004 -0.00002 0.00001 -2.99504 D34 -0.84171 -0.00000 0.00002 -0.00001 0.00001 -0.84170 D35 1.20780 -0.00000 0.00003 -0.00002 0.00001 1.20781 D36 1.16490 0.00000 -0.00001 0.00001 -0.00000 1.16490 D37 -2.96494 0.00000 -0.00003 0.00002 -0.00000 -2.96494 D38 -0.91543 0.00000 -0.00002 0.00001 -0.00001 -0.91543 D39 1.29062 0.00000 0.00003 0.00000 0.00003 1.29065 D40 -0.78977 0.00000 0.00005 -0.00002 0.00003 -0.78974 D41 -2.90105 0.00000 0.00005 -0.00002 0.00003 -2.90101 D42 -2.94483 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00399 D79 0.00301 0.00000 0.00001 0.00000 0.00001 0.00302 D80 -3.13696 0.00000 0.00001 -0.00000 0.00001 -3.13695 D81 0.00138 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13404 0.00000 -0.00001 0.00001 -0.00000 3.13404 D84 -0.00701 -0.00000 -0.00001 0.00000 -0.00000 -0.00701 D85 0.00518 0.00000 0.00001 0.00001 0.00002 0.00519 D86 -3.12647 -0.00000 -0.00003 -0.00003 -0.00006 -3.12653 D87 3.13878 0.00000 0.00001 0.00003 0.00004 3.13883 D88 0.00714 -0.00000 -0.00003 -0.00001 -0.00004 0.00710 D89 -2.95546 -0.00000 -0.00038 -0.00019 -0.00057 -2.95604 D90 0.18619 -0.00000 -0.00037 -0.00019 -0.00056 0.18563 D91 0.19441 -0.00000 -0.00038 -0.00022 -0.00060 0.19382 D92 -2.94712 -0.00000 -0.00037 -0.00021 -0.00059 -2.94770 D93 3.14104 -0.00000 0.00001 -0.00001 0.00001 3.14105 D94 -0.00141 0.00000 -0.00000 0.00000 -0.00000 -0.00141 D95 -0.00219 -0.00000 0.00001 -0.00000 0.00001 -0.00218 D96 3.13855 0.00000 -0.00001 0.00001 0.00000 3.13855 D97 3.14004 -0.00000 -0.00002 0.00000 -0.00002 3.14003 D98 -0.00069 -0.00000 -0.00000 -0.00001 -0.00001 -0.00069 D99 -0.00208 0.00000 -0.00002 0.00001 -0.00001 -0.00209 D100 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14037 D101 -3.13342 0.00000 -0.00001 -0.00000 -0.00001 -3.13343 D102 0.02123 -0.00000 -0.00004 -0.00002 -0.00005 0.02118 D103 0.00811 -0.00000 -0.00002 -0.00001 -0.00003 0.00808 D104 -3.12042 -0.00000 -0.00005 -0.00002 -0.00007 -3.12049 D105 3.13514 -0.00000 0.00001 0.00000 0.00001 3.13515 D106 -0.00356 -0.00000 0.00001 0.00000 0.00001 -0.00355 D107 -0.00639 0.00000 0.00001 0.00001 0.00002 -0.00637 D108 3.13809 0.00000 0.00002 0.00001 0.00002 3.13811 D109 -0.00447 -0.00000 0.00001 -0.00000 0.00001 -0.00446 D110 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D111 3.12423 0.00000 0.00004 0.00001 0.00005 3.12429 D112 -0.01075 0.00000 0.00002 0.00001 0.00004 -0.01071 D113 0.00106 0.00000 -0.00000 0.00001 0.00000 0.00107 D114 -3.13880 -0.00000 -0.00000 -0.00000 -0.00001 -3.13881 D115 3.13973 0.00000 -0.00001 0.00001 -0.00000 3.13973 D116 -0.00014 -0.00000 -0.00001 -0.00000 -0.00001 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00001 0.00001 -0.00096 D118 -3.13940 0.00000 -0.00002 0.00003 0.00001 -3.13940 D119 3.13405 0.00000 0.00001 0.00001 0.00002 3.13407 D120 -0.00439 0.00000 -0.00000 0.00002 0.00002 -0.00437 D121 0.00266 -0.00000 -0.00000 -0.00002 -0.00002 0.00265 D122 3.14109 -0.00000 0.00002 -0.00003 -0.00001 3.14108 D123 -3.14064 -0.00000 -0.00000 -0.00001 -0.00001 -3.14065 D124 -0.00221 -0.00000 0.00002 -0.00002 -0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002479 0.000006 NO RMS Displacement 0.000379 0.000004 NO Predicted change in Energy=-7.123858D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757985 -1.549988 2.613336 2 9 0 -3.555791 -0.924102 1.740363 3 9 0 -6.938495 -0.987059 -1.491873 4 8 0 -0.783362 0.306988 -1.221508 5 7 0 -2.204102 2.004734 0.784595 6 7 0 1.569256 -1.036922 0.238748 7 7 0 -1.995157 2.742526 -0.325342 8 7 0 -3.830135 3.466261 0.764837 9 7 0 8.696891 0.780049 -1.731463 10 6 0 -1.506682 -0.179375 -0.116463 11 6 0 -0.867543 -1.537706 0.291310 12 6 0 -1.387942 0.834239 1.047139 13 6 0 -2.976202 -0.397489 -0.489796 14 6 0 -0.783510 -2.491143 -0.903299 15 6 0 0.498784 -1.349277 0.899844 16 6 0 -3.934720 -0.764291 0.453034 17 6 0 -3.420008 -0.237746 -1.803160 18 6 0 2.669206 -0.932497 1.066660 19 6 0 -5.270082 -0.968509 0.152589 20 6 0 -4.751695 -0.433651 -2.158421 21 6 0 -3.306860 2.438708 1.413119 22 6 0 2.416356 -1.173193 2.389750 23 6 0 -5.651628 -0.795763 -1.169330 24 6 0 3.973990 -0.574167 0.479386 25 6 0 -2.994038 3.607874 -0.292695 26 6 0 5.158322 -0.667503 1.222677 27 6 0 4.034211 -0.131041 -0.848175 28 6 0 6.375591 -0.318072 0.660072 29 6 0 5.247016 0.219398 -1.422167 30 6 0 6.421060 0.127543 -0.666574 31 6 0 7.681721 0.488877 -1.256351 32 1 0 -1.519428 -1.969178 1.058052 33 1 0 -0.343650 1.144572 1.131993 34 1 0 -1.718973 0.407585 1.993823 35 1 0 -0.125366 -2.073319 -1.665817 36 1 0 -1.773610 -2.651236 -1.336066 37 1 0 -0.383378 -3.455273 -0.582598 38 1 0 -1.026814 1.241704 -1.341687 39 1 0 -2.694697 0.039064 -2.559185 40 1 0 -5.980460 -1.248948 0.919996 41 1 0 -5.093093 -0.310661 -3.179034 42 1 0 -3.674727 1.985797 2.323342 43 1 0 3.095682 -1.142595 3.228688 44 1 0 -3.115729 4.364497 -1.054408 45 1 0 5.135692 -1.026883 2.245651 46 1 0 3.117230 -0.063017 -1.421400 47 1 0 7.289919 -0.393505 1.237636 48 1 0 5.290564 0.564510 -2.449051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445501 0.000000 3 F 8.741020 4.679102 0.000000 4 O 4.531020 4.239649 6.295499 0.000000 5 N 4.975370 3.364319 6.045462 2.987522 0.000000 6 N 2.561263 5.341693 8.682129 3.077865 4.877279 7 N 5.885686 4.488527 6.301364 2.864158 1.349056 8 N 7.044896 4.505797 5.881046 4.817613 2.186421 9 N 9.345190 12.848577 15.736752 9.505737 11.254423 10 C 3.802512 2.863786 5.661157 1.407432 2.463460 11 C 2.834484 3.114954 6.351331 2.387174 3.818193 12 C 3.569666 2.876089 6.369642 2.406298 1.450898 13 C 4.990174 2.363653 4.129349 2.416658 2.826816 14 C 3.953316 4.138853 6.363374 2.816166 5.007991 15 C 1.744570 4.162550 7.820782 2.981149 4.309091 16 C 5.225487 1.351423 3.585380 3.725961 3.282145 17 C 6.219570 3.611936 3.610834 2.754443 3.633678 18 C 2.535008 6.261352 9.942685 4.323455 5.697018 19 C 6.536895 2.337048 2.342691 4.862684 4.317389 20 C 7.373767 4.107462 2.352157 4.144154 4.593179 21 C 5.820067 3.387853 5.776126 4.225344 1.341436 22 C 1.715273 6.012511 10.129901 5.046813 5.833042 23 C 7.480679 3.588219 1.340394 4.991873 4.852427 24 C 3.981037 7.642651 11.096786 5.128535 6.701694 25 C 7.009011 4.998770 6.173344 4.079905 2.086770 26 C 4.698476 8.733248 12.401770 6.498253 7.844620 27 C 4.972839 8.058387 11.024853 4.851830 6.792939 28 C 6.073743 10.008329 13.503455 7.428436 8.889436 29 C 6.290263 9.423301 12.245288 6.034352 7.973480 30 C 6.755911 10.316824 13.431350 7.227991 8.945566 31 C 8.189601 11.715737 14.696414 8.467109 10.207486 32 H 2.789487 2.388411 6.069017 3.304409 4.041725 33 H 3.266288 3.868769 7.410836 2.536505 2.078904 34 H 3.217330 2.282878 6.429503 3.350199 2.061181 35 H 4.400606 4.968962 6.901373 2.509229 5.191934 36 H 4.818662 3.952667 5.428609 3.121667 5.134256 37 H 3.891891 4.676236 7.063174 3.837030 5.915736 38 H 5.159580 4.537122 6.319645 0.973348 2.547410 39 H 6.418806 4.489464 4.494653 2.348268 3.909656 40 H 6.954471 2.580222 2.608357 5.832392 4.986548 41 H 8.326019 5.190383 2.590278 4.773591 5.423806 42 H 5.677571 2.970105 5.834888 4.872817 2.128577 43 H 2.451419 6.819453 11.090203 6.078858 6.630760 44 H 7.964870 5.997807 6.591212 4.683080 3.127535 45 H 4.424155 8.706765 12.639488 6.988248 8.074526 46 H 4.904713 7.434206 10.098338 3.923198 6.120342 47 H 6.774670 10.870312 14.500010 8.468527 9.802715 48 H 7.116400 9.900766 12.364200 6.202077 8.288590 6 7 8 9 10 6 N 0.000000 7 N 5.225654 0.000000 8 N 7.050450 2.253759 0.000000 9 N 7.614873 10.961222 13.052725 0.000000 10 C 3.212935 2.969805 4.412005 10.375048 0.000000 11 C 2.488280 4.469021 5.834455 10.046989 1.555583 12 C 3.591624 2.427751 3.601603 10.460757 1.547735 13 C 4.647670 3.293811 4.151129 11.797857 1.531810 14 C 2.992414 5.403092 6.896032 10.063029 2.546833 15 C 1.296350 4.946077 6.476664 8.869428 2.534451 16 C 5.514889 4.082345 4.243316 12.911801 2.561606 17 C 5.449847 3.618862 4.525757 12.159781 2.551308 18 C 1.380663 6.099159 7.853764 6.862601 4.405112 19 C 6.840223 4.972458 4.702710 14.201530 3.854647 20 C 6.787104 4.587677 4.960244 13.509989 3.842442 21 C 6.102103 2.198890 1.322857 12.519169 3.526276 22 C 2.315806 6.493537 7.948807 7.761744 4.760147 23 C 7.360843 5.157673 5.022319 14.445732 4.320769 24 C 2.460649 6.875955 8.792662 5.387722 5.527084 25 C 6.533009 1.321990 1.355540 12.113813 4.072658 26 C 3.739784 8.074461 9.904039 4.831544 6.815706 27 C 2.842186 6.699554 8.797178 4.832274 5.589206 28 C 4.878024 8.967035 10.885265 3.509094 7.921646 29 C 4.226452 7.747146 9.885332 3.508793 6.890306 30 C 5.071053 8.819709 10.875797 2.595989 7.952729 31 C 6.474999 9.979363 12.061213 1.158051 9.282923 32 H 3.328713 4.933584 5.913488 10.941335 2.140804 33 H 3.035789 2.721167 4.204833 9.490187 2.159657 34 H 3.997416 3.302537 3.914449 11.068275 2.200658 35 H 2.751951 5.337167 7.093683 9.272444 2.809903 36 H 4.032469 5.492114 6.787257 11.025491 2.769256 37 H 3.214936 6.409113 7.848780 10.085094 3.494367 38 H 3.798618 2.055021 4.152675 9.742459 1.936728 39 H 5.212242 3.576048 4.907548 11.445630 2.725066 40 H 7.583355 5.776277 5.184705 15.052299 4.715181 41 H 7.523004 5.202184 5.604848 13.908586 4.717936 42 H 6.401696 3.226317 2.155194 13.074869 3.916764 43 H 3.358702 7.324065 8.676350 7.724843 5.770579 44 H 7.266132 2.101907 2.151013 12.363036 4.910759 45 H 4.092337 8.465663 10.137416 5.636007 7.100632 46 H 2.469981 5.933710 8.093289 5.651505 4.805930 47 H 5.842751 9.924224 11.780362 3.488890 8.902787 48 H 4.861788 7.895291 10.096355 3.487757 7.224741 11 12 13 14 15 11 C 0.000000 12 C 2.543268 0.000000 13 C 2.521242 2.530196 0.000000 14 C 1.530750 3.902270 3.059782 0.000000 15 C 1.507538 2.889494 3.861674 2.489872 0.000000 16 C 3.167317 3.065018 1.393639 3.840805 4.494197 17 C 3.548489 3.660963 1.395495 3.583109 4.888626 18 C 3.670972 4.425177 5.880426 4.269820 2.216362 19 C 4.441349 4.372772 2.449615 4.854137 5.829511 20 C 4.723002 4.816429 2.436799 4.642746 6.144826 21 C 4.797978 2.527945 3.431390 6.003042 5.393998 22 C 3.914118 4.506115 6.162239 4.777061 2.434730 23 C 5.056819 5.074314 2.788959 5.161749 6.512713 24 C 4.940063 5.572815 7.019665 5.312289 3.585336 25 C 5.598216 3.473867 4.010249 6.515924 6.180235 26 C 6.159201 6.718603 8.317208 6.568928 4.720205 27 C 5.225354 5.824408 7.024622 5.365030 4.127822 28 C 7.354352 7.858123 9.422555 7.643239 5.971410 29 C 6.588721 7.106207 8.298866 6.632006 5.513454 30 C 7.537528 8.026004 9.413577 7.669379 6.301429 31 C 8.921447 9.363981 10.722153 8.981387 7.721565 32 H 1.094996 2.806520 2.643526 2.158917 2.117188 33 H 2.859340 1.092727 3.455210 4.189787 2.642513 34 H 2.721698 1.089873 2.897780 4.203692 3.033447 35 H 2.160568 4.172304 3.509800 1.090488 2.737959 36 H 2.170083 4.239922 2.691054 1.092344 3.443569 37 H 2.162220 4.697351 4.010161 1.092018 2.722327 38 H 3.227564 2.450089 2.685663 3.766368 3.750347 39 H 3.734971 3.917331 2.133587 3.577224 4.908227 40 H 5.159510 5.044507 3.426086 5.645861 6.480053 41 H 5.603944 5.735806 3.423560 5.339098 6.998933 42 H 4.942115 2.860798 3.752564 6.230035 5.528766 43 H 4.948884 5.363759 7.158916 5.825807 3.494297 44 H 6.457654 4.456958 4.797371 7.243057 7.037828 45 H 6.333974 6.888978 8.583800 6.862718 4.839013 46 H 4.581102 5.214914 6.173303 4.623851 3.728122 47 H 8.291496 8.766351 10.410440 8.611849 6.866375 48 H 7.060536 7.543113 8.550061 6.972858 6.151328 16 17 18 19 20 16 C 0.000000 17 C 2.373308 0.000000 18 C 6.634506 6.767353 0.000000 19 C 1.383894 2.789578 7.991816 0.000000 20 C 2.756168 1.392113 8.106772 2.428078 0.000000 21 C 3.402231 4.185769 6.870111 4.129444 4.805610 22 C 6.652386 7.246979 1.368369 8.008004 8.521369 23 C 2.362378 2.386054 8.617112 1.386683 1.385390 24 C 7.911039 7.745605 1.475043 9.258249 9.116761 25 C 4.533963 4.153521 7.384791 5.130491 4.785834 26 C 9.126069 9.106488 2.508040 10.487484 10.473536 27 C 8.099260 7.515900 2.484384 9.395358 8.888220 28 C 10.322040 10.100878 3.778905 11.674859 11.479275 29 C 9.422755 8.687430 3.763805 10.700483 10.047027 30 C 10.454237 9.913217 4.266637 11.770945 11.285875 31 C 11.808224 11.138912 5.704559 13.109474 12.500185 32 H 2.766123 3.846635 4.315024 3.986052 4.811558 33 H 4.123170 4.471007 3.660026 5.449227 5.722627 34 H 2.942254 4.210350 4.680979 4.230148 5.210201 35 H 4.551293 3.773971 4.071552 5.567344 4.932960 36 H 3.381100 2.958672 5.335332 4.156078 3.803017 37 H 4.574489 4.589485 4.289839 5.532122 5.540362 38 H 3.962444 2.851158 4.918115 5.012308 4.165165 39 H 3.355071 1.083639 6.546918 3.873181 2.148328 40 H 2.153601 3.872212 8.656695 1.082680 3.413389 41 H 3.839209 2.167385 8.869378 3.400559 1.083204 42 H 3.335961 4.694363 7.095151 3.998156 5.205745 43 H 7.567954 8.282057 2.213682 8.915083 9.544887 44 H 5.408105 4.672671 8.125426 5.876992 5.188203 45 H 9.249585 9.498190 2.735413 10.614352 10.840120 46 H 7.330436 6.550706 2.673418 8.581630 7.912051 47 H 11.258135 11.134327 4.655184 12.619888 12.511406 48 H 9.761848 8.771252 4.633873 10.983894 10.095928 21 22 23 24 25 21 C 0.000000 22 C 6.837751 0.000000 23 C 4.756972 8.826204 0.000000 24 C 7.934737 2.536640 9.768310 0.000000 25 C 2.091557 7.702368 5.217594 8.163271 0.000000 26 C 9.019098 3.022608 11.072180 1.401370 9.329318 27 C 8.099900 3.766656 9.713932 1.400859 7.980246 28 C 10.095384 4.404380 12.174929 2.421967 10.203468 29 C 9.280786 4.947995 10.948740 2.422033 8.981784 30 C 10.212689 5.202949 12.118376 2.791733 10.044727 31 C 11.475053 6.616691 13.395375 4.229671 11.163718 32 H 4.769743 4.230533 4.838720 5.697240 5.924736 33 H 3.245679 3.817280 6.102099 4.692758 3.888720 34 H 2.642737 4.444836 5.188387 5.972201 4.134707 35 H 6.321403 4.870134 5.693700 4.863545 6.510814 36 H 5.984681 5.798460 4.302279 6.375342 6.461774 37 H 6.875220 4.677741 5.930574 5.330594 7.535757 38 H 3.770993 5.622346 5.056667 5.623321 3.251017 39 H 4.681051 7.216951 3.372250 7.353934 4.238276 40 H 4.581497 8.524813 2.163051 9.987019 5.829070 41 H 5.642475 9.388671 2.141540 9.780872 5.300179 42 H 1.081184 6.861845 4.883029 8.273842 3.152478 43 H 7.557418 1.079924 9.796851 2.941631 8.488332 44 H 3.135903 8.551737 5.750850 8.775366 1.080507 45 H 9.164067 2.727079 11.317322 2.161989 9.696220 46 H 7.453996 4.030952 8.803029 2.146695 7.217826 47 H 10.970139 5.068224 13.169621 3.406313 11.140589 48 H 9.609614 5.890219 11.100432 3.406714 9.085514 26 27 28 29 30 26 C 0.000000 27 C 2.416578 0.000000 28 C 1.385774 2.791389 0.000000 29 C 2.790997 1.386784 2.428637 0.000000 30 C 2.407462 2.407674 1.400225 1.399191 0.000000 31 C 3.721604 3.722263 2.455569 2.455179 1.437938 32 H 6.805425 6.152670 8.075634 7.531674 8.391777 33 H 5.793405 4.971310 6.892768 6.215725 7.073224 34 H 7.003404 6.439425 8.235742 7.760761 8.568329 35 H 6.183613 4.662945 7.124121 5.846229 6.978393 36 H 7.650755 6.349819 8.708485 7.585324 8.678850 37 H 6.460737 5.534992 7.554464 6.775649 7.690513 38 H 6.962540 5.267064 7.825315 6.357085 7.560950 39 H 8.744806 6.945120 9.631266 8.024720 9.310576 40 H 11.158054 10.230825 12.393793 11.562785 12.578141 41 H 11.162164 9.421934 12.094193 10.501685 11.793226 42 H 9.288392 8.600421 10.444289 9.835980 10.691941 43 H 2.916209 4.304055 4.246814 5.302237 5.276784 44 H 9.948169 8.448316 10.721523 9.340910 10.442822 45 H 1.084501 3.404050 2.133969 3.875371 3.386137 46 H 3.394496 1.083544 3.874854 2.148429 3.394313 47 H 2.149186 3.875452 1.084096 3.409348 2.156948 48 H 3.875169 2.150586 3.409235 1.084200 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801002 0.000000 33 H 8.398852 3.329168 0.000000 34 H 9.947024 2.562126 1.782530 0.000000 35 H 8.226975 3.061653 4.269685 4.699727 0.000000 36 H 9.963431 2.502322 4.748080 4.521895 1.777480 37 H 9.003116 2.488136 4.909173 4.831504 1.774748 38 H 8.741432 4.038711 2.568120 3.507202 3.450659 39 H 10.467558 4.301011 4.513797 4.670944 3.444086 40 H 13.943160 4.520907 6.127602 4.696539 6.453538 41 H 12.943409 5.785729 6.577222 6.217636 5.484077 42 H 12.000995 4.678472 3.636350 2.534622 6.707293 43 H 6.618839 5.166637 4.632092 5.206616 5.932754 44 H 11.473716 6.864846 4.778356 5.186501 7.124716 45 H 4.587353 6.825608 5.998221 7.007678 6.638775 46 H 4.600696 5.592828 4.467189 5.939198 3.823020 47 H 2.674337 8.950954 7.787697 9.075996 8.138689 48 H 2.673179 8.068168 6.701099 8.300444 6.074858 36 37 38 39 40 36 H 0.000000 37 H 1.773960 0.000000 38 H 3.963927 4.801232 0.000000 39 H 3.095502 4.632438 2.389660 0.000000 40 H 4.975321 6.201047 5.988085 4.955796 0.000000 41 H 4.460245 6.229886 4.724436 2.501764 4.297656 42 H 6.205448 6.991617 4.582309 5.346896 4.212999 43 H 6.842732 5.654931 6.600620 8.271897 9.365774 44 H 7.148505 8.296816 3.768014 4.599021 6.604220 45 H 7.950200 6.660045 7.482779 9.248658 11.197121 46 H 5.534119 4.946235 4.345315 5.923130 9.468713 47 H 9.688594 8.459738 8.859733 10.690908 13.301716 48 H 7.841066 7.199717 6.449350 8.003288 11.902735 41 42 43 44 45 41 H 0.000000 42 H 6.128754 0.000000 43 H 10.431061 7.512984 0.000000 44 H 5.502827 4.168919 9.341017 0.000000 45 H 11.600354 9.311593 2.267464 10.394389 0.000000 46 H 8.400000 8.021933 4.773811 7.654237 4.295403 47 H 13.147350 11.272235 4.702876 11.669172 2.461291 48 H 10.446010 10.255351 6.322060 9.330096 4.959511 46 47 48 46 H 0.000000 47 H 4.958934 0.000000 48 H 2.484600 4.301962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894027 0.0617378 0.0598214 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6593144637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000012 0.000001 0.000004 Rot= 1.000000 -0.000012 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3516. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2296 1761. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3686 242. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242649 A.U. after 6 cycles NFock= 6 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 -0.000004095 -0.000003924 -0.000010253 2 9 0.000003546 -0.000001329 -0.000002630 3 9 -0.000006182 -0.000000295 -0.000000880 4 8 -0.000001980 -0.000000261 -0.000008406 5 7 -0.000003744 0.000003614 0.000007539 6 7 0.000001886 -0.000002052 0.000005047 7 7 0.000003453 -0.000005561 -0.000001100 8 7 0.000000068 0.000003824 0.000004917 9 7 -0.000005837 -0.000005604 0.000001416 10 6 0.000007019 -0.000003485 0.000004890 11 6 0.000000094 0.000010575 0.000001096 12 6 0.000002045 -0.000001655 -0.000002031 13 6 -0.000007035 -0.000000716 -0.000003594 14 6 0.000000205 -0.000002367 -0.000003080 15 6 0.000005198 0.000001141 0.000001489 16 6 0.000005590 -0.000000313 0.000008398 17 6 0.000001860 0.000002286 0.000002005 18 6 -0.000005305 0.000001573 -0.000004786 19 6 -0.000006046 -0.000000332 -0.000007460 20 6 -0.000006009 0.000000520 -0.000001400 21 6 0.000005587 -0.000004786 -0.000007341 22 6 0.000003774 -0.000005201 0.000001894 23 6 0.000010005 0.000003947 0.000005062 24 6 0.000001385 -0.000001391 -0.000001514 25 6 -0.000005146 -0.000003320 0.000017199 26 6 0.000004320 0.000002695 -0.000005418 27 6 -0.000000260 0.000002270 -0.000004016 28 6 -0.000008436 -0.000003477 -0.000000270 29 6 0.000001178 -0.000000259 0.000002675 30 6 0.000000581 -0.000003606 -0.000003145 31 6 0.000005221 0.000017505 -0.000005071 32 1 -0.000001030 -0.000003845 0.000001438 33 1 -0.000000102 -0.000001616 0.000003293 34 1 -0.000003050 -0.000004864 0.000002059 35 1 -0.000000399 0.000002266 -0.000002109 36 1 -0.000001046 0.000001604 -0.000003485 37 1 -0.000000597 0.000000486 -0.000005084 38 1 0.000002747 0.000003803 0.000003474 39 1 -0.000000460 0.000003113 0.000002004 40 1 0.000002342 -0.000001875 0.000002121 41 1 -0.000000083 0.000003945 0.000001041 42 1 -0.000002706 -0.000001858 0.000002725 43 1 0.000001834 -0.000003812 -0.000002258 44 1 -0.000001674 0.000001091 0.000007405 45 1 0.000001030 -0.000002946 0.000000404 46 1 0.000000722 0.000002287 -0.000001671 47 1 0.000001069 -0.000001515 -0.000000436 48 1 -0.000001538 0.000003719 -0.000002151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017505 RMS 0.000004316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013080 RMS 0.000002519 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= -4.85D-09 DEPred=-7.12D-09 R= 6.80D-01 Trust test= 6.80D-01 RLast= 1.39D-03 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00136 0.00358 0.00470 0.00566 0.00741 Eigenvalues --- 0.00925 0.01009 0.01326 0.01373 0.01520 Eigenvalues --- 0.01710 0.01758 0.01794 0.02027 0.02085 Eigenvalues --- 0.02098 0.02148 0.02152 0.02171 0.02181 Eigenvalues --- 0.02184 0.02197 0.02200 0.02209 0.02213 Eigenvalues --- 0.02236 0.02252 0.02272 0.02279 0.02290 Eigenvalues --- 0.02408 0.02470 0.02499 0.02569 0.02790 Eigenvalues --- 0.03486 0.04068 0.04891 0.05103 0.05473 Eigenvalues --- 0.05646 0.05714 0.05827 0.06503 0.06977 Eigenvalues --- 0.07361 0.07847 0.08476 0.09240 0.12477 Eigenvalues --- 0.14768 0.15781 0.15943 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16023 0.16048 0.16115 0.16384 0.17048 Eigenvalues --- 0.17341 0.19254 0.20262 0.21985 0.22338 Eigenvalues --- 0.22694 0.23218 0.23471 0.23969 0.24100 Eigenvalues --- 0.24254 0.24477 0.24721 0.24917 0.24999 Eigenvalues --- 0.25055 0.25202 0.25749 0.26030 0.26921 Eigenvalues --- 0.28104 0.29240 0.29341 0.30081 0.31028 Eigenvalues --- 0.31593 0.32881 0.33813 0.34056 0.34487 Eigenvalues --- 0.34563 0.34591 0.34774 0.34883 0.35235 Eigenvalues --- 0.35445 0.35479 0.35514 0.35545 0.35615 Eigenvalues --- 0.35692 0.35862 0.35908 0.36119 0.36376 Eigenvalues --- 0.37633 0.39281 0.39830 0.41889 0.42596 Eigenvalues --- 0.43018 0.43692 0.45169 0.45862 0.46671 Eigenvalues --- 0.46682 0.46913 0.47211 0.47538 0.47598 Eigenvalues --- 0.48037 0.49155 0.49257 0.51045 0.52751 Eigenvalues --- 0.53070 0.53953 0.56070 0.56695 0.61232 Eigenvalues --- 0.63469 0.65692 1.30347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.94715328D-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: 1.31901 -0.31901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017657 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 3.29676 -0.00001 0.00001 -0.00000 0.00001 3.29677 R2 3.24140 0.00000 -0.00000 -0.00000 -0.00000 3.24139 R3 2.55382 -0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 0.00001 -0.00000 0.00001 0.00001 2.53298 R5 2.65966 0.00001 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74180 0.00000 0.00000 0.00000 0.00000 2.74180 R9 2.53495 -0.00000 0.00000 -0.00000 -0.00000 2.53495 R10 2.44975 -0.00000 -0.00000 -0.00001 -0.00001 2.44974 R11 2.60908 -0.00001 0.00001 0.00000 0.00001 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49984 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56160 -0.00001 0.00000 -0.00000 0.00000 2.56160 R15 2.18840 -0.00001 0.00000 -0.00000 -0.00000 2.18840 R16 2.93963 -0.00000 0.00000 -0.00001 -0.00000 2.93962 R17 2.92479 -0.00000 -0.00000 -0.00001 -0.00001 2.92478 R18 2.89470 0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89270 0.00000 -0.00000 0.00000 0.00000 2.89270 R20 2.84883 0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00001 -0.00001 2.63359 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63711 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61518 0.00000 0.00000 0.00001 0.00001 2.61519 R30 2.63071 0.00000 -0.00000 0.00000 -0.00000 2.63071 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58584 0.00000 -0.00000 0.00000 -0.00000 2.58584 R33 2.78743 0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62045 -0.00000 -0.00000 -0.00001 -0.00001 2.62044 R35 2.04597 0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00001 2.61801 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61873 -0.00001 0.00000 -0.00000 -0.00000 2.61873 R44 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64409 R50 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R51 2.71731 0.00000 0.00000 0.00000 0.00001 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 -0.00000 1.56114 A2 1.87575 0.00000 -0.00000 0.00001 0.00001 1.87577 A3 2.09781 0.00000 -0.00000 -0.00001 -0.00001 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 0.00000 1.91335 A5 2.26352 -0.00000 0.00001 0.00001 0.00001 2.26354 A6 1.95012 0.00000 0.00000 0.00000 0.00001 1.95012 A7 1.79327 -0.00001 0.00000 -0.00001 -0.00001 1.79326 A8 1.79209 -0.00000 0.00000 -0.00001 -0.00001 1.79207 A9 1.87173 -0.00000 -0.00000 0.00001 0.00001 1.87173 A10 1.90132 0.00000 -0.00000 0.00003 0.00003 1.90135 A11 1.92931 0.00000 0.00001 0.00001 0.00001 1.92932 A12 1.92118 -0.00000 -0.00001 -0.00001 -0.00001 1.92117 A13 1.91104 0.00000 -0.00000 -0.00000 -0.00001 1.91103 A14 1.92845 -0.00001 0.00001 -0.00004 -0.00003 1.92843 A15 1.94106 -0.00000 0.00000 -0.00001 -0.00001 1.94105 A16 1.94879 0.00000 -0.00001 0.00001 0.00001 1.94880 A17 1.85774 0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92103 0.00000 0.00000 0.00001 0.00001 1.92104 A19 1.91103 -0.00000 0.00000 -0.00001 -0.00001 1.91102 A20 1.88196 -0.00000 0.00000 -0.00001 -0.00001 1.88195 A21 1.92745 0.00000 0.00001 -0.00000 0.00000 1.92745 A22 1.89919 0.00000 -0.00000 0.00001 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00001 -0.00001 1.87772 A24 1.89409 0.00000 -0.00000 0.00003 0.00003 1.89411 A25 1.95342 -0.00000 0.00000 -0.00002 -0.00002 1.95340 A26 1.91134 0.00000 -0.00000 0.00000 0.00000 1.91134 A27 2.13224 -0.00001 0.00001 -0.00001 -0.00001 2.13223 A28 2.11551 0.00001 -0.00000 0.00001 0.00001 2.11552 A29 2.03544 0.00000 -0.00000 0.00000 -0.00000 2.03544 A30 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91791 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91861 0.00000 -0.00000 0.00001 0.00001 1.91861 A33 1.90304 0.00000 -0.00000 -0.00000 -0.00001 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89554 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98877 A37 2.11385 -0.00000 -0.00000 -0.00002 -0.00002 2.11383 A38 2.18056 0.00000 0.00000 0.00002 0.00002 2.18058 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04869 0.00001 -0.00000 0.00000 0.00000 2.04869 A41 2.15991 -0.00000 0.00000 -0.00000 0.00000 2.15991 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06347 -0.00000 0.00000 -0.00000 0.00000 2.06348 A44 2.09230 0.00000 -0.00000 0.00000 -0.00000 2.09229 A45 2.00346 0.00000 -0.00001 -0.00000 -0.00001 2.00345 A46 2.07642 -0.00000 -0.00000 -0.00000 -0.00001 2.07641 A47 2.20328 0.00000 0.00001 0.00000 0.00001 2.20329 A48 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 A49 2.11468 -0.00000 0.00000 -0.00001 -0.00001 2.11467 A50 2.12637 0.00000 -0.00000 0.00001 0.00001 2.12638 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 -0.00000 0.00000 2.12465 A53 2.09167 0.00000 -0.00000 0.00000 0.00000 2.09167 A54 1.92502 0.00000 -0.00000 0.00001 0.00001 1.92503 A55 2.13962 0.00000 -0.00000 0.00000 -0.00000 2.13962 A56 2.21852 -0.00001 0.00001 -0.00001 -0.00000 2.21852 A57 1.92125 -0.00000 0.00001 -0.00000 0.00001 1.92126 A58 2.10964 0.00000 -0.00001 0.00000 -0.00001 2.10963 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06665 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 -0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 0.00000 2.11791 A64 2.08539 0.00000 -0.00000 0.00001 0.00001 2.08539 A65 2.07989 -0.00000 -0.00000 -0.00000 -0.00001 2.07989 A66 2.00086 0.00001 -0.00000 0.00001 0.00001 2.00087 A67 2.12475 -0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15756 -0.00000 -0.00000 -0.00001 -0.00001 2.15754 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09989 0.00000 0.00000 0.00000 0.00001 2.09989 A71 2.07698 -0.00000 -0.00000 -0.00000 -0.00001 2.07697 A72 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 0.00000 -0.00000 0.00001 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00001 -0.00001 2.10050 A75 2.08682 0.00000 0.00000 0.00000 0.00000 2.08682 A76 2.10251 -0.00000 -0.00000 -0.00001 -0.00001 2.10250 A77 2.09384 0.00000 -0.00000 0.00000 0.00000 2.09385 A78 2.08715 0.00000 -0.00000 0.00000 -0.00000 2.08715 A79 2.10318 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A80 2.09286 0.00000 -0.00000 0.00000 0.00000 2.09286 A81 2.10051 -0.00000 -0.00000 -0.00000 -0.00000 2.10051 A82 2.09098 0.00000 -0.00000 0.00000 0.00000 2.09098 A83 2.09169 -0.00000 0.00000 -0.00000 0.00000 2.09169 A84 3.14177 -0.00000 -0.00000 -0.00002 -0.00002 3.14175 A85 3.14145 0.00001 -0.00014 0.00032 0.00017 3.14163 D1 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D2 -3.13836 -0.00000 0.00001 -0.00002 -0.00001 -3.13837 D3 -0.00614 0.00000 -0.00001 0.00001 0.00000 -0.00614 D4 3.12653 0.00000 0.00002 0.00001 0.00003 3.12655 D5 -2.90063 0.00000 -0.00002 0.00017 0.00015 -2.90048 D6 -0.82179 0.00000 -0.00003 0.00018 0.00015 -0.82164 D7 1.30033 0.00000 -0.00002 0.00016 0.00014 1.30047 D8 3.02894 0.00000 0.00003 0.00007 0.00010 3.02904 D9 0.01397 0.00000 -0.00001 0.00008 0.00006 0.01404 D10 -1.01968 -0.00000 0.00002 -0.00006 -0.00004 -1.01972 D11 1.05761 0.00000 0.00002 -0.00002 -0.00000 1.05761 D12 3.12695 0.00000 0.00002 -0.00002 -0.00001 3.12695 D13 1.96671 -0.00000 0.00008 -0.00007 0.00001 1.96672 D14 -2.23918 -0.00000 0.00008 -0.00004 0.00004 -2.23914 D15 -0.16984 0.00000 0.00007 -0.00003 0.00004 -0.16980 D16 -0.01978 -0.00000 0.00002 -0.00009 -0.00007 -0.01985 D17 3.12899 -0.00000 0.00000 -0.00004 -0.00004 3.12896 D18 -3.01905 -0.00000 -0.00004 -0.00008 -0.00011 -3.01916 D19 0.12973 -0.00000 -0.00005 -0.00003 -0.00008 0.12965 D20 -0.00437 -0.00000 -0.00000 -0.00002 -0.00002 -0.00439 D21 3.14033 0.00000 -0.00000 0.00001 0.00000 3.14033 D22 -0.00057 0.00000 -0.00000 0.00002 0.00002 -0.00055 D23 -3.13483 -0.00000 -0.00001 -0.00001 -0.00002 -3.13484 D24 -0.00404 -0.00000 0.00001 -0.00004 -0.00004 -0.00408 D25 3.13233 -0.00000 0.00001 -0.00002 -0.00002 3.13231 D26 0.01597 0.00000 -0.00001 0.00005 0.00004 0.01602 D27 -3.13321 0.00000 0.00000 0.00000 0.00001 -3.13320 D28 -0.00732 -0.00000 0.00000 -0.00001 -0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 -0.00003 -0.00002 3.13959 D30 -0.92903 0.00000 -0.00000 -0.00000 -0.00001 -0.92903 D31 1.22431 0.00000 -0.00000 0.00001 0.00001 1.22432 D32 -3.00936 0.00000 -0.00000 0.00001 0.00001 -3.00936 D33 -2.99504 -0.00000 0.00000 -0.00004 -0.00004 -2.99508 D34 -0.84170 -0.00000 0.00000 -0.00003 -0.00002 -0.84172 D35 1.20781 -0.00000 0.00000 -0.00003 -0.00002 1.20779 D36 1.16490 0.00000 -0.00000 0.00001 0.00001 1.16491 D37 -2.96494 0.00000 -0.00000 0.00003 0.00003 -2.96492 D38 -0.91543 0.00000 -0.00000 0.00002 0.00002 -0.91541 D39 1.29065 0.00000 0.00001 -0.00004 -0.00003 1.29062 D40 -0.78974 -0.00000 0.00001 -0.00006 -0.00005 -0.78979 D41 -2.90101 -0.00000 0.00001 -0.00007 -0.00006 -2.90107 D42 -2.94483 0.00000 0.00000 -0.00001 -0.00001 -2.94484 D43 1.25797 0.00000 -0.00000 -0.00003 -0.00003 1.25794 D44 -0.85330 0.00000 0.00000 -0.00004 -0.00004 -0.85334 D45 -0.83198 0.00000 -0.00000 -0.00004 -0.00005 -0.83203 D46 -2.91237 -0.00000 -0.00000 -0.00007 -0.00007 -2.91244 D47 1.25954 -0.00000 0.00000 -0.00007 -0.00007 1.25947 D48 -3.04255 -0.00000 0.00001 -0.00005 -0.00005 -3.04260 D49 0.10035 -0.00000 0.00001 -0.00008 -0.00007 0.10028 D50 1.18232 -0.00000 0.00001 -0.00007 -0.00006 1.18226 D51 -1.95796 -0.00000 0.00002 -0.00010 -0.00008 -1.95804 D52 -0.93654 0.00000 0.00001 -0.00003 -0.00002 -0.93656 D53 2.20636 0.00000 0.00002 -0.00006 -0.00004 2.20632 D54 1.10594 0.00000 -0.00003 0.00005 0.00002 1.10596 D55 -0.99523 0.00000 -0.00003 0.00005 0.00003 -0.99520 D56 -3.08753 0.00000 -0.00003 0.00005 0.00003 -3.08750 D57 -1.06318 -0.00000 -0.00002 0.00003 0.00001 -1.06317 D58 3.11883 -0.00000 -0.00002 0.00003 0.00001 3.11885 D59 1.02653 -0.00000 -0.00002 0.00003 0.00001 1.02654 D60 -3.12904 0.00000 -0.00003 0.00004 0.00002 -3.12903 D61 1.05297 0.00000 -0.00003 0.00005 0.00002 1.05299 D62 -1.03933 0.00000 -0.00003 0.00005 0.00002 -1.03931 D63 1.86175 0.00000 -0.00002 0.00007 0.00005 1.86180 D64 -1.28316 0.00000 -0.00002 0.00005 0.00003 -1.28313 D65 -2.25678 0.00000 -0.00002 0.00008 0.00005 -2.25673 D66 0.88149 -0.00000 -0.00002 0.00005 0.00003 0.88153 D67 -0.17311 0.00000 -0.00002 0.00006 0.00004 -0.17307 D68 2.96516 -0.00000 -0.00002 0.00004 0.00002 2.96518 D69 0.00764 -0.00000 0.00000 -0.00002 -0.00002 0.00762 D70 3.14048 -0.00000 0.00000 -0.00002 -0.00002 3.14046 D71 -3.13520 0.00000 -0.00000 0.00000 -0.00000 -3.13521 D72 -0.00237 0.00000 -0.00001 0.00001 0.00000 -0.00236 D73 3.14042 0.00000 -0.00001 0.00002 0.00001 3.14044 D74 0.00762 0.00000 -0.00000 0.00002 0.00001 0.00763 D75 0.00007 -0.00000 0.00000 -0.00001 -0.00000 0.00006 D76 -3.13273 -0.00000 0.00000 -0.00001 -0.00001 -3.13274 D77 3.13598 -0.00000 0.00000 -0.00000 0.00000 3.13598 D78 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D79 0.00302 -0.00000 0.00000 -0.00001 -0.00000 0.00302 D80 -3.13695 -0.00000 0.00000 -0.00001 -0.00000 -3.13696 D81 0.00139 0.00000 0.00000 0.00000 0.00001 0.00139 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13404 0.00000 -0.00000 0.00001 0.00001 3.13405 D84 -0.00701 0.00000 -0.00000 0.00000 0.00000 -0.00701 D85 0.00519 -0.00000 0.00001 -0.00002 -0.00001 0.00518 D86 -3.12653 -0.00000 -0.00002 -0.00002 -0.00004 -3.12657 D87 3.13883 0.00000 0.00001 0.00001 0.00003 3.13885 D88 0.00710 0.00000 -0.00001 0.00001 -0.00001 0.00710 D89 -2.95604 -0.00000 -0.00018 -0.00011 -0.00029 -2.95633 D90 0.18563 -0.00000 -0.00018 -0.00011 -0.00029 0.18534 D91 0.19382 -0.00000 -0.00019 -0.00014 -0.00033 0.19349 D92 -2.94770 -0.00000 -0.00019 -0.00014 -0.00032 -2.94803 D93 3.14105 -0.00000 0.00000 -0.00001 -0.00000 3.14104 D94 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D95 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D96 3.13855 0.00000 0.00000 0.00001 0.00001 3.13856 D97 3.14003 0.00000 -0.00001 0.00001 0.00000 3.14003 D98 -0.00069 -0.00000 -0.00000 -0.00000 -0.00001 -0.00070 D99 -0.00209 0.00000 -0.00000 0.00001 0.00001 -0.00208 D100 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13343 -0.00000 -0.00000 -0.00001 -0.00001 -3.13345 D102 0.02118 -0.00000 -0.00002 -0.00001 -0.00003 0.02115 D103 0.00808 -0.00000 -0.00001 -0.00001 -0.00001 0.00807 D104 -3.12049 -0.00000 -0.00002 -0.00001 -0.00003 -3.12052 D105 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D106 -0.00355 0.00000 0.00000 0.00000 0.00001 -0.00355 D107 -0.00637 0.00000 0.00001 0.00001 0.00001 -0.00636 D108 3.13811 -0.00000 0.00001 0.00000 0.00001 3.13812 D109 -0.00446 0.00000 0.00000 0.00001 0.00001 -0.00445 D110 -3.13945 -0.00000 -0.00000 -0.00000 -0.00001 -3.13946 D111 3.12429 0.00000 0.00002 0.00001 0.00003 3.12431 D112 -0.01071 -0.00000 0.00001 0.00000 0.00001 -0.01070 D113 0.00107 -0.00000 0.00000 -0.00001 -0.00001 0.00106 D114 -3.13881 0.00000 -0.00000 0.00000 -0.00000 -3.13881 D115 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00001 -0.00000 -0.00096 D118 -3.13940 -0.00000 0.00000 -0.00002 -0.00001 -3.13941 D119 3.13407 -0.00000 0.00001 0.00000 0.00001 3.13408 D120 -0.00437 -0.00000 0.00001 -0.00001 0.00000 -0.00436 D121 0.00265 0.00000 -0.00001 0.00001 0.00000 0.00265 D122 3.14108 0.00000 -0.00000 0.00002 0.00001 3.14109 D123 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D124 -0.00222 0.00000 -0.00000 0.00001 0.00001 -0.00221 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001084 0.000006 NO RMS Displacement 0.000177 0.000004 NO Predicted change in Energy=-4.492646D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757971 -1.550089 2.613264 2 9 0 -3.555692 -0.924263 1.740330 3 9 0 -6.938545 -0.987047 -1.491761 4 8 0 -0.783386 0.307008 -1.221568 5 7 0 -2.204124 2.004710 0.784586 6 7 0 1.569263 -1.036895 0.238713 7 7 0 -1.995120 2.742554 -0.325302 8 7 0 -3.830070 3.466338 0.764909 9 7 0 8.696955 0.779922 -1.731438 10 6 0 -1.506685 -0.179373 -0.116518 11 6 0 -0.867539 -1.537701 0.291241 12 6 0 -1.387970 0.834203 1.047111 13 6 0 -2.976212 -0.397496 -0.489815 14 6 0 -0.783526 -2.491130 -0.903377 15 6 0 0.498786 -1.349282 0.899776 16 6 0 -3.934682 -0.764369 0.453029 17 6 0 -3.420079 -0.237669 -1.803151 18 6 0 2.669207 -0.932497 1.066642 19 6 0 -5.270060 -0.968584 0.152630 20 6 0 -4.751778 -0.433568 -2.158365 21 6 0 -3.306889 2.438681 1.413097 22 6 0 2.416340 -1.173272 2.389714 23 6 0 -5.651665 -0.795754 -1.169256 24 6 0 3.973995 -0.574155 0.479386 25 6 0 -2.993932 3.607976 -0.292590 26 6 0 5.158280 -0.667187 1.222787 27 6 0 4.034274 -0.131322 -0.848271 28 6 0 6.375555 -0.317761 0.660193 29 6 0 5.247085 0.219111 -1.422252 30 6 0 6.421081 0.127555 -0.666551 31 6 0 7.681751 0.488900 -1.256311 32 1 0 -1.519418 -1.969187 1.057984 33 1 0 -0.343682 1.144533 1.132031 34 1 0 -1.719052 0.407509 1.993761 35 1 0 -0.125377 -2.073315 -1.665895 36 1 0 -1.773631 -2.651199 -1.336145 37 1 0 -0.383414 -3.455274 -0.582690 38 1 0 -1.026738 1.241761 -1.341660 39 1 0 -2.694807 0.039203 -2.559189 40 1 0 -5.980391 -1.249083 0.920058 41 1 0 -5.093222 -0.310514 -3.178955 42 1 0 -3.674815 1.985708 2.323266 43 1 0 3.095657 -1.142746 3.228662 44 1 0 -3.115564 4.364671 -1.054240 45 1 0 5.135617 -1.026310 2.245852 46 1 0 3.117332 -0.063522 -1.421584 47 1 0 7.289842 -0.392958 1.237852 48 1 0 5.290674 0.563995 -2.449212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445375 0.000000 3 F 8.740973 4.679108 0.000000 4 O 4.531062 4.239640 6.295519 0.000000 5 N 4.975406 3.364382 6.045420 2.987530 0.000000 6 N 2.561260 5.341602 8.682155 3.077897 4.877272 7 N 5.885700 4.488627 6.301429 2.864171 1.349054 8 N 7.044933 4.506008 5.881141 4.817648 2.186422 9 N 9.345205 12.848532 15.736851 9.505813 11.254510 10 C 3.802531 2.863769 5.661160 1.407432 2.463458 11 C 2.834471 3.114856 6.351332 2.387179 3.818183 12 C 3.569699 2.876069 6.369592 2.406317 1.450900 13 C 4.990160 2.363647 4.129352 2.416667 2.826802 14 C 3.953293 4.138739 6.363389 2.816172 5.007982 15 C 1.744574 4.162447 7.820778 2.981168 4.309090 16 C 5.225415 1.351423 3.585385 3.725962 3.282157 17 C 6.219588 3.611933 3.610835 2.754463 3.633619 18 C 2.535011 6.261253 9.942701 4.323503 5.697025 19 C 6.536821 2.337053 2.342692 4.862695 4.317384 20 C 7.373764 4.107460 2.352158 4.144174 4.593114 21 C 5.820118 3.387976 5.776049 4.225347 1.341435 22 C 1.715270 6.012393 10.129876 5.046863 5.833069 23 C 7.480636 3.588218 1.340397 4.991890 4.852384 24 C 3.981041 7.642561 11.096820 5.128583 6.701704 25 C 7.009023 4.998953 6.173509 4.079939 2.086760 26 C 4.698474 8.733112 12.401785 6.498255 7.844492 27 C 4.972854 8.058362 11.024930 4.851941 6.793118 28 C 6.073744 10.008207 13.503485 7.428445 8.889332 29 C 6.290279 9.423276 12.245376 6.034450 7.973645 30 C 6.755922 10.316753 13.431415 7.228042 8.945595 31 C 8.189616 11.715673 14.696493 8.467162 10.207519 32 H 2.789451 2.388278 6.068998 3.304416 4.041710 33 H 3.266294 3.868715 7.410812 2.536575 2.078910 34 H 3.217394 2.282781 6.429367 3.350210 2.061176 35 H 4.400598 4.968878 6.901417 2.509251 5.191948 36 H 4.818639 3.952562 5.428623 3.121651 5.134229 37 H 3.891864 4.676087 7.063164 3.837045 5.915729 38 H 5.159559 4.537173 6.319776 0.973348 2.547400 39 H 6.418863 4.489461 4.494652 2.348294 3.909580 40 H 6.954357 2.580217 2.608370 5.832396 4.986553 41 H 8.326032 5.190381 2.590277 4.773614 5.423726 42 H 5.677636 2.970174 5.834693 4.872806 2.128574 43 H 2.451411 6.819333 11.090168 6.078923 6.630811 44 H 7.964876 5.998013 6.591471 4.683127 3.127526 45 H 4.424151 8.706596 12.639488 6.988227 8.074290 46 H 4.904738 7.434233 10.098439 3.923378 6.120674 47 H 6.774661 10.870159 14.500024 8.468512 9.802532 48 H 7.116418 9.900776 12.364313 6.202206 8.288854 6 7 8 9 10 6 N 0.000000 7 N 5.225627 0.000000 8 N 7.050445 2.253767 0.000000 9 N 7.614874 10.961277 13.052774 0.000000 10 C 3.212941 2.969818 4.412056 10.375090 0.000000 11 C 2.488287 4.469021 5.834497 10.046998 1.555580 12 C 3.591622 2.427746 3.601613 10.460832 1.547728 13 C 4.647680 3.293862 4.151219 11.797914 1.531809 14 C 2.992455 5.403108 6.896088 10.063050 2.546826 15 C 1.296345 4.946060 6.476680 8.869429 2.534454 16 C 5.514854 4.082427 4.243476 12.911816 2.561596 17 C 5.449909 3.618878 4.525780 12.159899 2.551314 18 C 1.380667 6.099136 7.853750 6.862607 4.405127 19 C 6.840206 4.972544 4.702870 14.201567 3.854644 20 C 6.787160 4.587705 4.960276 13.510116 3.842444 21 C 6.102103 2.198888 1.322855 12.519259 3.526282 22 C 2.315803 6.493534 7.948811 7.761764 4.760164 23 C 7.360865 5.157733 5.022413 14.445819 4.320768 24 C 2.460647 6.875930 8.792640 5.387729 5.527098 25 C 6.532982 1.321988 1.355540 12.113836 4.072704 26 C 3.739803 8.074283 9.903843 4.831541 6.815678 27 C 2.842160 6.699720 8.797352 4.832282 5.589275 28 C 4.878036 8.966879 10.885088 3.509089 7.921625 29 C 4.226433 7.747296 9.885489 3.508804 6.890367 30 C 5.071053 8.819700 10.875782 2.595991 7.952749 31 C 6.475002 9.979356 12.061197 1.158050 9.282945 32 H 3.328712 4.933586 5.913538 10.941332 2.140806 33 H 3.035787 2.721165 4.204814 9.490285 2.159671 34 H 3.997438 3.302529 3.914448 11.068378 2.200638 35 H 2.752000 5.337201 7.093751 9.272475 2.809910 36 H 4.032505 5.492125 6.787313 11.025517 2.769237 37 H 3.214998 6.409128 7.848832 10.085119 3.494364 38 H 3.798563 2.055024 4.152715 9.742455 1.936736 39 H 5.212345 3.576020 4.907514 11.445789 2.725078 40 H 7.583306 5.776372 5.184896 15.052301 4.715168 41 H 7.523084 5.202192 5.604839 13.908751 4.717941 42 H 6.401706 3.226314 2.155190 13.074985 3.916747 43 H 3.358702 7.324085 8.676371 7.724881 5.770604 44 H 7.266103 2.101906 2.151005 12.363035 4.910820 45 H 4.092382 8.465374 10.137090 5.635995 7.100582 46 H 2.469930 5.934059 8.093642 5.651513 4.806054 47 H 5.842769 9.923981 11.780079 3.488883 8.902742 48 H 4.861757 7.895562 10.096640 3.487775 7.224829 11 12 13 14 15 11 C 0.000000 12 C 2.543250 0.000000 13 C 2.521233 2.530166 0.000000 14 C 1.530750 3.902255 3.059773 0.000000 15 C 1.507535 2.889492 3.861668 2.489880 0.000000 16 C 3.167268 3.064981 1.393634 3.840746 4.494146 17 C 3.548524 3.660925 1.395498 3.583168 4.888661 18 C 3.670980 4.425189 5.880438 4.269856 2.216366 19 C 4.441317 4.372729 2.449615 4.854100 5.829472 20 C 4.723027 4.816381 2.436800 4.642799 6.144850 21 C 4.797979 2.527952 3.431373 6.003036 5.394008 22 C 3.914110 4.506142 6.162235 4.777063 2.434729 23 C 5.056817 5.074262 2.788959 5.161760 6.512706 24 C 4.940068 5.572832 7.019682 5.312328 3.585334 25 C 5.598249 3.473863 4.010364 6.515984 6.180229 26 C 6.159227 6.718514 8.317194 6.569049 4.720220 27 C 5.225338 5.824555 7.024689 5.364972 4.127804 28 C 7.354372 7.858056 9.422549 7.643345 5.971419 29 C 6.588709 7.106339 8.298932 6.631961 5.513440 30 C 7.537535 8.026037 9.413609 7.669417 6.301429 31 C 8.921457 9.364017 10.722192 8.981428 7.721567 32 H 1.094998 2.806491 2.643510 2.158911 2.117182 33 H 2.859324 1.092728 3.455207 4.189796 2.642500 34 H 2.721670 1.089875 2.897694 4.203656 3.033467 35 H 2.160571 4.172314 3.509814 1.090488 2.737969 36 H 2.170084 4.239891 2.691032 1.092346 3.443576 37 H 2.162226 4.697340 4.010141 1.092018 2.722350 38 H 3.227557 2.450066 2.685751 3.766394 3.750303 39 H 3.735035 3.917301 2.133590 3.577331 4.908297 40 H 5.159453 5.044458 3.426081 5.645795 6.479984 41 H 5.603985 5.735757 3.423561 5.339179 6.998975 42 H 4.942098 2.860802 3.752483 6.229996 5.528781 43 H 4.948874 5.363805 7.158915 5.825799 3.494295 44 H 6.457703 4.456956 4.797524 7.243146 7.037824 45 H 6.334028 6.888808 8.583766 6.862914 4.839052 46 H 4.581067 5.215181 6.173412 4.623690 3.728092 47 H 8.291524 8.766226 10.410414 8.611994 6.866388 48 H 7.060510 7.543313 8.550153 6.972754 6.151304 16 17 18 19 20 16 C 0.000000 17 C 2.373305 0.000000 18 C 6.634466 6.767415 0.000000 19 C 1.383899 2.789578 7.991789 0.000000 20 C 2.756167 1.392112 8.106826 2.428077 0.000000 21 C 3.402262 4.185680 6.870124 4.129440 4.805503 22 C 6.652325 7.247017 1.368369 8.007945 8.521390 23 C 2.362377 2.386054 8.617125 1.386678 1.385392 24 C 7.911008 7.745678 1.475042 9.258234 9.116830 25 C 4.534132 4.153599 7.384752 5.130680 4.785939 26 C 9.126003 9.106538 2.508038 10.487438 10.473587 27 C 8.099283 7.516015 2.484387 9.395395 8.888329 28 C 10.321985 10.100937 3.778904 11.674825 11.479338 29 C 9.422779 8.687547 3.763809 10.700524 10.047145 30 C 10.454225 9.913308 4.266641 11.770954 11.285971 31 C 11.808219 11.139011 5.704566 13.109492 12.500291 32 H 2.766055 3.846656 4.315018 3.985999 4.811567 33 H 4.123134 4.471017 3.660032 5.449192 5.722624 34 H 2.942137 4.210259 4.681024 4.230018 5.210085 35 H 4.551262 3.774056 4.071600 5.567336 4.933040 36 H 3.381038 2.958718 5.335366 4.156039 3.803063 37 H 4.574406 4.589536 4.289895 5.532055 5.540402 38 H 3.962525 2.851275 4.918062 5.012415 4.165291 39 H 3.355067 1.083638 6.547023 3.873180 2.148325 40 H 2.153599 3.872211 8.656631 1.082680 3.413392 41 H 3.839207 2.167384 8.869457 3.400556 1.083204 42 H 3.335901 4.694210 7.095184 3.998038 5.205551 43 H 7.567891 8.282096 2.213683 8.915017 9.544905 44 H 5.408314 4.672808 8.125375 5.877244 5.188389 45 H 9.249494 9.498226 2.735418 10.614284 10.840158 46 H 7.330502 6.550852 2.673425 8.581703 7.912185 47 H 11.258056 11.134371 4.655177 12.619833 12.511456 48 H 9.761903 8.771390 4.633876 10.983965 10.096067 21 22 23 24 25 21 C 0.000000 22 C 6.837787 0.000000 23 C 4.756900 8.826182 0.000000 24 C 7.934750 2.536647 9.768339 0.000000 25 C 2.091545 7.702346 5.217751 8.163221 0.000000 26 C 9.018965 3.022594 11.072186 1.401368 9.329092 27 C 8.100085 3.766685 9.714006 1.400860 7.980402 28 C 10.095274 4.404376 12.174949 2.421966 10.203259 29 C 9.280957 4.948024 10.948823 2.422037 8.981921 30 C 10.212719 5.202966 12.118432 2.791738 10.044683 31 C 11.475085 6.616711 13.395443 4.229679 11.163673 32 H 4.769744 4.230505 4.838699 5.697233 5.924777 33 H 3.245676 3.817290 6.102075 4.692778 3.888692 34 H 2.642736 4.444898 5.188252 5.972250 4.134695 35 H 6.321417 4.870150 5.693739 4.863595 6.510886 36 H 5.984655 5.798461 4.302287 6.375379 6.461843 37 H 6.875215 4.677750 5.930562 5.330653 7.535812 38 H 3.770994 5.622306 5.056791 5.623264 3.251057 39 H 4.680940 7.217033 3.372251 7.354051 4.238288 40 H 4.581518 8.524713 2.163053 9.986967 5.829277 41 H 5.642340 9.388714 2.141543 9.780971 5.300253 42 H 1.081185 6.861905 4.882845 8.273879 3.152468 43 H 7.557479 1.079925 9.796822 2.941648 8.488325 44 H 3.135888 8.551701 5.751089 8.775298 1.080506 45 H 9.163817 2.727042 11.317312 2.161992 9.695868 46 H 7.454331 4.030995 8.803132 2.146696 7.218176 47 H 10.969940 5.068204 13.169624 3.406310 11.140275 48 H 9.609889 5.890254 11.100540 3.406716 9.085788 26 27 28 29 30 26 C 0.000000 27 C 2.416572 0.000000 28 C 1.385773 2.791383 0.000000 29 C 2.790994 1.386784 2.428632 0.000000 30 C 2.407463 2.407673 1.400224 1.399190 0.000000 31 C 3.721608 3.722265 2.455573 2.455182 1.437941 32 H 6.805440 6.152645 8.075645 7.531653 8.391774 33 H 5.793285 4.971509 6.892683 6.215903 7.073271 34 H 7.003361 6.439584 8.235720 7.760909 8.568395 35 H 6.183746 4.662889 7.124238 5.846190 6.978440 36 H 7.650871 6.349768 8.708589 7.585285 8.678890 37 H 6.460925 5.534904 7.554629 6.775582 7.690569 38 H 6.962394 5.267128 7.825182 6.357136 7.560902 39 H 8.744902 6.945276 9.631371 8.024877 9.310709 40 H 11.157968 10.230830 12.393720 11.562795 12.578114 41 H 11.162251 9.422069 12.094295 10.501832 11.793357 42 H 9.288297 8.600611 10.444219 9.836161 10.691999 43 H 2.916180 4.304110 4.246807 5.302293 5.276817 44 H 9.947912 8.448465 10.721277 9.341039 10.442751 45 H 1.084502 3.404049 2.133964 3.875369 3.386135 46 H 3.394492 1.083544 3.874848 2.148426 3.394311 47 H 2.149182 3.875446 1.084097 3.409346 2.156949 48 H 3.875166 2.150586 3.409231 1.084200 2.155500 31 32 33 34 35 31 C 0.000000 32 H 9.801003 0.000000 33 H 8.398905 3.329127 0.000000 34 H 9.947094 2.562072 1.782533 0.000000 35 H 8.227025 3.061651 4.269729 4.699720 0.000000 36 H 9.963475 2.502323 4.748076 4.521830 1.777477 37 H 9.003175 2.488126 4.909183 4.831472 1.774748 38 H 8.741388 4.038715 2.568106 3.507180 3.450697 39 H 10.467697 4.301060 4.513829 4.670878 3.444224 40 H 13.943144 4.520824 6.127546 4.696397 6.453502 41 H 12.943553 5.785752 6.577226 6.217521 5.484187 42 H 12.001057 4.678447 3.636353 2.534619 6.707278 43 H 6.618875 5.166600 4.632122 5.206697 5.932765 44 H 11.473641 6.864906 4.778326 5.186491 7.124816 45 H 4.587353 6.825652 5.997988 7.007558 6.638978 46 H 4.600696 5.592787 4.467545 5.939449 3.822841 47 H 2.674344 8.950972 7.787538 9.075919 8.138846 48 H 2.673181 8.068134 6.701365 8.300648 6.074751 36 37 38 39 40 36 H 0.000000 37 H 1.773960 0.000000 38 H 3.963965 4.801255 0.000000 39 H 3.095588 4.632544 2.389765 0.000000 40 H 4.975259 6.200941 5.988184 4.955795 0.000000 41 H 4.460319 6.229960 4.724564 2.501761 4.297660 42 H 6.205376 6.991579 4.582297 5.346743 4.212903 43 H 6.842723 5.654920 6.600596 8.271983 9.365661 44 H 7.148614 8.296900 3.768072 4.599084 6.604493 45 H 7.950388 6.660347 7.482580 9.248744 11.197007 46 H 5.533976 4.946004 4.345511 5.923315 9.468759 47 H 9.688738 8.459965 8.859554 10.691001 13.301617 48 H 7.840969 7.199563 6.449476 8.003462 11.902778 41 42 43 44 45 41 H 0.000000 42 H 6.128535 0.000000 43 H 10.431103 7.513072 0.000000 44 H 5.502990 4.168905 9.340993 0.000000 45 H 11.600433 9.311388 2.267358 10.394001 0.000000 46 H 8.400152 8.022250 4.773885 7.654595 4.295406 47 H 13.147443 11.272083 4.702839 11.668812 2.461277 48 H 10.446176 10.255623 6.322129 9.330376 4.959509 46 47 48 46 H 0.000000 47 H 4.958928 0.000000 48 H 2.484595 4.301961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894022 0.0617375 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6560168053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000007 -0.000017 -0.000002 Rot= 1.000000 -0.000004 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 88. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3359 2815. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242650 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004431 -0.000003160 -0.000010833 2 9 0.000000831 -0.000001718 -0.000001558 3 9 -0.000004153 0.000000165 0.000000140 4 8 -0.000001790 0.000000060 -0.000005898 5 7 -0.000003650 -0.000002745 0.000004515 6 7 0.000005028 0.000000511 0.000002664 7 7 0.000006719 0.000000938 0.000004241 8 7 0.000000880 -0.000000197 -0.000000135 9 7 -0.000004567 0.000001557 0.000001503 10 6 0.000005932 -0.000004893 0.000006349 11 6 -0.000001200 0.000007786 -0.000000617 12 6 -0.000001320 -0.000000792 -0.000000159 13 6 -0.000005764 0.000000729 -0.000008987 14 6 0.000000408 -0.000003175 -0.000003955 15 6 0.000003784 -0.000001672 0.000005652 16 6 0.000000574 -0.000002054 0.000008730 17 6 0.000002537 0.000002303 0.000003154 18 6 -0.000008812 -0.000000669 -0.000007285 19 6 -0.000001505 -0.000000242 -0.000003233 20 6 -0.000006673 0.000000610 0.000000042 21 6 0.000009468 -0.000003398 0.000002578 22 6 0.000005297 -0.000004764 0.000003593 23 6 0.000007741 0.000003626 0.000000445 24 6 0.000001662 -0.000000356 -0.000001498 25 6 -0.000009824 0.000000514 0.000010815 26 6 0.000005648 0.000001328 -0.000003864 27 6 -0.000001202 0.000002036 -0.000005581 28 6 -0.000007410 -0.000003027 0.000001642 29 6 0.000001067 0.000000433 0.000003453 30 6 0.000001204 0.000002708 -0.000004193 31 6 0.000003047 0.000003583 -0.000005097 32 1 0.000000195 -0.000002792 -0.000000022 33 1 -0.000000689 -0.000000999 0.000002321 34 1 -0.000000821 -0.000004071 0.000001215 35 1 0.000000073 0.000002682 -0.000002261 36 1 -0.000000186 0.000001862 -0.000002773 37 1 -0.000000510 0.000001034 -0.000004837 38 1 0.000000897 0.000002780 0.000002948 39 1 0.000000462 0.000003296 0.000002066 40 1 0.000001387 -0.000001912 0.000001721 41 1 -0.000000264 0.000003862 0.000000832 42 1 -0.000002013 -0.000001483 0.000003265 43 1 0.000001665 -0.000003433 -0.000002550 44 1 -0.000001007 0.000001261 0.000006485 45 1 0.000000880 -0.000002765 -0.000000940 46 1 0.000000889 0.000002055 -0.000001113 47 1 0.000001188 -0.000001264 -0.000000836 48 1 -0.000001672 0.000003861 -0.000002143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010833 RMS 0.000003712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007391 RMS 0.000001644 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= -5.49D-09 DEPred=-4.49D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.73D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00163 0.00312 0.00439 0.00519 0.00742 Eigenvalues --- 0.00914 0.00993 0.01321 0.01394 0.01521 Eigenvalues --- 0.01720 0.01764 0.01797 0.02033 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02177 0.02182 Eigenvalues --- 0.02185 0.02198 0.02204 0.02209 0.02213 Eigenvalues --- 0.02237 0.02252 0.02273 0.02280 0.02293 Eigenvalues --- 0.02410 0.02490 0.02511 0.02562 0.02792 Eigenvalues --- 0.03927 0.04614 0.04896 0.05133 0.05519 Eigenvalues --- 0.05649 0.05713 0.05811 0.06704 0.07030 Eigenvalues --- 0.07304 0.07843 0.08475 0.09248 0.12433 Eigenvalues --- 0.14757 0.15822 0.15943 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16003 0.16010 Eigenvalues --- 0.16017 0.16045 0.16101 0.16482 0.16999 Eigenvalues --- 0.17337 0.19334 0.20344 0.21997 0.22340 Eigenvalues --- 0.22692 0.23312 0.23639 0.23911 0.24107 Eigenvalues --- 0.24277 0.24388 0.24816 0.24940 0.25014 Eigenvalues --- 0.25146 0.25387 0.25819 0.25986 0.27017 Eigenvalues --- 0.28068 0.29266 0.29344 0.30267 0.31272 Eigenvalues --- 0.31613 0.33283 0.33657 0.34045 0.34504 Eigenvalues --- 0.34548 0.34592 0.34604 0.34876 0.35295 Eigenvalues --- 0.35441 0.35479 0.35501 0.35550 0.35610 Eigenvalues --- 0.35686 0.35887 0.35956 0.36172 0.36337 Eigenvalues --- 0.37081 0.39599 0.39864 0.41894 0.42580 Eigenvalues --- 0.43048 0.43792 0.45206 0.45825 0.46670 Eigenvalues --- 0.46754 0.47215 0.47430 0.47574 0.47764 Eigenvalues --- 0.48084 0.49332 0.49941 0.51525 0.52881 Eigenvalues --- 0.53241 0.54324 0.55826 0.56719 0.61771 Eigenvalues --- 0.63341 0.65403 1.29861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.01320018D-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: 2.18919 -1.18919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023658 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29677 -0.00001 0.00001 -0.00002 -0.00001 3.29676 R2 3.24139 0.00000 -0.00001 0.00001 0.00000 3.24139 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00001 0.00000 0.00001 2.53299 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00001 0.00000 2.54934 R8 2.74180 0.00000 0.00000 -0.00000 0.00000 2.74181 R9 2.53495 -0.00000 -0.00000 -0.00001 -0.00001 2.53494 R10 2.44974 -0.00000 -0.00001 0.00000 -0.00001 2.44973 R11 2.60908 -0.00001 0.00001 -0.00001 -0.00000 2.60908 R12 2.49819 0.00001 -0.00000 0.00001 0.00000 2.49820 R13 2.49983 0.00000 -0.00001 0.00001 0.00000 2.49983 R14 2.56160 -0.00001 0.00000 -0.00001 -0.00001 2.56159 R15 2.18840 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93962 -0.00000 -0.00001 -0.00000 -0.00001 2.93962 R17 2.92478 0.00000 -0.00001 0.00000 -0.00001 2.92477 R18 2.89470 0.00000 -0.00000 0.00001 0.00001 2.89471 R19 2.89270 0.00000 0.00000 0.00001 0.00001 2.89270 R20 2.84883 0.00000 -0.00001 0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00001 0.00001 -0.00000 2.63358 R25 2.63711 -0.00000 0.00001 -0.00001 -0.00000 2.63711 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00001 -0.00000 0.00001 2.61520 R30 2.63071 0.00000 -0.00000 0.00000 0.00000 2.63071 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58584 0.00000 -0.00000 0.00001 0.00000 2.58585 R33 2.78743 0.00000 -0.00000 0.00001 0.00000 2.78743 R34 2.62044 0.00000 -0.00001 0.00000 -0.00001 2.62043 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00001 -0.00000 0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61873 -0.00001 -0.00000 -0.00001 -0.00001 2.61872 R44 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00001 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R51 2.71732 0.00000 0.00001 -0.00000 0.00000 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87577 0.00000 0.00001 -0.00000 0.00001 1.87578 A3 2.09780 0.00000 -0.00001 0.00001 0.00000 2.09781 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26354 -0.00000 0.00001 -0.00000 0.00001 2.26355 A6 1.95012 0.00000 0.00001 -0.00000 0.00000 1.95013 A7 1.79326 -0.00000 -0.00001 0.00001 -0.00000 1.79326 A8 1.79207 -0.00000 -0.00001 0.00001 -0.00001 1.79207 A9 1.87173 -0.00000 0.00001 -0.00000 0.00001 1.87174 A10 1.90135 0.00000 0.00003 -0.00000 0.00003 1.90138 A11 1.92932 -0.00000 0.00001 -0.00003 -0.00001 1.92930 A12 1.92117 -0.00000 -0.00002 0.00002 0.00000 1.92117 A13 1.91103 0.00000 -0.00001 0.00002 0.00001 1.91104 A14 1.92843 -0.00000 -0.00003 -0.00000 -0.00004 1.92839 A15 1.94105 -0.00000 -0.00001 -0.00000 -0.00001 1.94104 A16 1.94880 0.00000 0.00001 0.00001 0.00002 1.94882 A17 1.85775 0.00000 0.00000 0.00001 0.00001 1.85776 A18 1.92104 -0.00000 0.00001 -0.00001 0.00000 1.92104 A19 1.91102 0.00000 -0.00001 0.00000 -0.00001 1.91101 A20 1.88195 -0.00000 -0.00001 -0.00001 -0.00002 1.88193 A21 1.92745 0.00000 0.00000 -0.00000 0.00000 1.92745 A22 1.89920 -0.00000 0.00001 -0.00001 -0.00001 1.89919 A23 1.87772 0.00000 -0.00001 0.00001 -0.00000 1.87772 A24 1.89411 0.00000 0.00003 0.00000 0.00003 1.89415 A25 1.95340 -0.00000 -0.00003 -0.00000 -0.00003 1.95337 A26 1.91134 0.00000 0.00000 0.00000 0.00000 1.91134 A27 2.13223 -0.00001 -0.00001 0.00000 -0.00000 2.13223 A28 2.11552 0.00000 0.00001 -0.00001 -0.00000 2.11551 A29 2.03544 0.00000 -0.00000 0.00001 0.00001 2.03544 A30 1.91791 -0.00000 0.00000 -0.00001 -0.00000 1.91791 A31 1.92913 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91861 0.00000 0.00001 0.00000 0.00001 1.91862 A33 1.90304 0.00000 -0.00001 0.00000 -0.00001 1.90303 A34 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A35 1.89554 -0.00000 -0.00000 0.00000 -0.00000 1.89554 A36 1.98877 0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11383 -0.00000 -0.00002 -0.00000 -0.00002 2.11380 A38 2.18058 0.00000 0.00002 -0.00000 0.00002 2.18060 A39 2.07455 0.00000 -0.00000 0.00001 0.00001 2.07455 A40 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A41 2.15991 -0.00000 0.00000 -0.00001 -0.00001 2.15991 A42 2.12738 -0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06348 -0.00000 0.00000 -0.00001 -0.00001 2.06347 A44 2.09229 0.00000 -0.00000 0.00001 0.00001 2.09230 A45 2.00345 0.00000 -0.00001 0.00001 -0.00000 2.00345 A46 2.07641 0.00000 -0.00001 -0.00000 -0.00001 2.07641 A47 2.20329 -0.00000 0.00002 -0.00001 0.00001 2.20330 A48 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 A49 2.11467 -0.00000 -0.00001 -0.00001 -0.00002 2.11465 A50 2.12638 0.00000 0.00001 0.00000 0.00002 2.12640 A51 2.06687 -0.00000 -0.00000 -0.00001 -0.00001 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00001 0.00001 2.09167 A54 1.92503 0.00000 0.00001 0.00000 0.00001 1.92503 A55 2.13962 0.00000 -0.00000 0.00001 0.00001 2.13962 A56 2.21852 -0.00000 -0.00000 -0.00001 -0.00002 2.21850 A57 1.92126 -0.00000 0.00001 -0.00001 -0.00000 1.92126 A58 2.10963 0.00000 -0.00001 0.00001 -0.00000 2.10963 A59 2.25225 0.00000 0.00000 0.00000 0.00001 2.25226 A60 2.06665 -0.00000 0.00001 -0.00001 -0.00000 2.06665 A61 2.08191 -0.00000 -0.00001 0.00000 -0.00001 2.08190 A62 2.13463 0.00000 0.00000 0.00001 0.00001 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11790 A64 2.08539 0.00000 0.00001 0.00000 0.00001 2.08540 A65 2.07989 -0.00000 -0.00001 0.00000 -0.00001 2.07988 A66 2.00087 0.00000 0.00001 -0.00001 0.00000 2.00088 A67 2.12476 0.00000 0.00000 0.00000 0.00001 2.12476 A68 2.15754 -0.00000 -0.00002 0.00001 -0.00001 2.15753 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00001 0.00000 0.00001 2.09990 A71 2.07697 -0.00000 -0.00001 -0.00000 -0.00001 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 0.00000 2.10572 A73 2.07696 0.00000 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0.00001 0.00001 3.14004 D98 -0.00070 -0.00000 -0.00001 0.00001 -0.00000 -0.00070 D99 -0.00208 0.00000 0.00001 0.00001 0.00002 -0.00207 D100 3.14038 0.00000 0.00000 0.00001 0.00001 3.14038 D101 -3.13345 -0.00000 -0.00001 -0.00001 -0.00002 -3.13347 D102 0.02115 -0.00000 -0.00003 -0.00000 -0.00004 0.02111 D103 0.00807 -0.00000 -0.00002 0.00000 -0.00001 0.00806 D104 -3.12052 -0.00000 -0.00004 0.00000 -0.00003 -3.12055 D105 3.13516 0.00000 0.00001 0.00000 0.00002 3.13518 D106 -0.00355 0.00000 0.00001 0.00000 0.00001 -0.00353 D107 -0.00636 0.00000 0.00001 -0.00000 0.00001 -0.00635 D108 3.13812 -0.00000 0.00001 -0.00001 0.00001 3.13813 D109 -0.00445 0.00000 0.00001 -0.00000 0.00001 -0.00444 D110 -3.13946 -0.00000 -0.00001 0.00000 -0.00001 -3.13946 D111 3.12431 0.00000 0.00003 -0.00000 0.00003 3.12434 D112 -0.01070 -0.00000 0.00001 -0.00000 0.00001 -0.01069 D113 0.00106 -0.00000 -0.00001 0.00000 -0.00000 0.00106 D114 -3.13881 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00096 -0.00000 -0.00001 0.00000 -0.00000 -0.00097 D118 -3.13941 -0.00000 -0.00002 0.00001 -0.00001 -3.13942 D119 3.13408 0.00000 0.00001 -0.00000 0.00001 3.13409 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14109 0.00000 0.00002 -0.00001 0.00001 3.14110 D123 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D124 -0.00221 0.00000 0.00001 -0.00000 0.00001 -0.00220 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001322 0.000006 NO RMS Displacement 0.000237 0.000004 NO Predicted change in Energy=-2.652431D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757943 -1.550349 2.613129 2 9 0 -3.555562 -0.924448 1.740357 3 9 0 -6.938682 -0.986940 -1.491464 4 8 0 -0.783489 0.306961 -1.221717 5 7 0 -2.204061 2.004684 0.784506 6 7 0 1.569268 -1.036880 0.238656 7 7 0 -1.994975 2.742584 -0.325331 8 7 0 -3.829929 3.466404 0.764855 9 7 0 8.696997 0.780063 -1.731255 10 6 0 -1.506700 -0.179417 -0.116607 11 6 0 -0.867534 -1.537744 0.291113 12 6 0 -1.387947 0.834147 1.047022 13 6 0 -2.976259 -0.397521 -0.489801 14 6 0 -0.783520 -2.491133 -0.903541 15 6 0 0.498787 -1.349350 0.899664 16 6 0 -3.934651 -0.764449 0.453099 17 6 0 -3.420234 -0.237570 -1.803085 18 6 0 2.669198 -0.932554 1.066611 19 6 0 -5.270059 -0.968624 0.152790 20 6 0 -4.751965 -0.433422 -2.158205 21 6 0 -3.306803 2.438703 1.413017 22 6 0 2.416315 -1.173503 2.389651 23 6 0 -5.651769 -0.795679 -1.169046 24 6 0 3.973990 -0.574151 0.479400 25 6 0 -2.993762 3.608039 -0.292616 26 6 0 5.158212 -0.666807 1.222949 27 6 0 4.034348 -0.131649 -0.848366 28 6 0 6.375492 -0.317353 0.660394 29 6 0 5.247170 0.218813 -1.422307 30 6 0 6.421099 0.127627 -0.666460 31 6 0 7.681777 0.489015 -1.256182 32 1 0 -1.519402 -1.969275 1.057842 33 1 0 -0.343655 1.144451 1.131979 34 1 0 -1.719069 0.407437 1.993652 35 1 0 -0.125349 -2.073303 -1.666033 36 1 0 -1.773622 -2.651156 -1.336335 37 1 0 -0.383442 -3.455304 -0.582892 38 1 0 -1.026713 1.241762 -1.341696 39 1 0 -2.695018 0.039367 -2.559154 40 1 0 -5.980315 -1.249181 0.920266 41 1 0 -5.093494 -0.310272 -3.178755 42 1 0 -3.674793 1.985705 2.323147 43 1 0 3.095621 -1.143100 3.228613 44 1 0 -3.115345 4.364777 -1.054232 45 1 0 5.135501 -1.025640 2.246116 46 1 0 3.117464 -0.064130 -1.421801 47 1 0 7.289723 -0.392258 1.238183 48 1 0 5.290811 0.563437 -2.449353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445201 0.000000 3 F 8.740889 4.679110 0.000000 4 O 4.531188 4.239651 6.295501 0.000000 5 N 4.975500 3.364523 6.045368 2.987511 0.000000 6 N 2.561255 5.341501 8.682224 3.077997 4.877200 7 N 5.885778 4.488833 6.301543 2.864170 1.349055 8 N 7.045034 4.506269 5.881122 4.817608 2.186426 9 N 9.345216 12.848449 15.737034 9.505949 11.254413 10 C 3.802568 2.863777 5.661162 1.407433 2.463455 11 C 2.834448 3.114793 6.351362 2.387185 3.818185 12 C 3.569784 2.876095 6.369531 2.406340 1.450902 13 C 4.990137 2.363652 4.129350 2.416658 2.826789 14 C 3.953245 4.138710 6.363511 2.816126 5.007975 15 C 1.744570 4.162338 7.820791 2.981251 4.309083 16 C 5.225305 1.351422 3.585391 3.725956 3.282204 17 C 6.219607 3.611938 3.610836 2.754437 3.633511 18 C 2.535012 6.261121 9.942739 4.323643 5.696982 19 C 6.536703 2.337054 2.342692 4.862684 4.317403 20 C 7.373754 4.107466 2.352160 4.144150 4.593008 21 C 5.820221 3.388187 5.775949 4.225312 1.341431 22 C 1.715271 6.012232 10.129848 5.047029 5.833116 23 C 7.480561 3.588216 1.340402 4.991867 4.852328 24 C 3.981045 7.642439 11.096896 5.128719 6.701626 25 C 7.009110 4.999203 6.173610 4.079909 2.086759 26 C 4.698470 8.732923 12.401829 6.498341 7.844244 27 C 4.972875 8.058334 11.025084 4.852147 6.793228 28 C 6.073740 10.008033 13.503557 7.428534 8.889094 29 C 6.290298 9.423247 12.245555 6.034638 7.973720 30 C 6.755935 10.316656 13.431554 7.228179 8.945504 31 C 8.189630 11.715584 14.696653 8.467293 10.207421 32 H 2.789394 2.388187 6.068981 3.304422 4.041760 33 H 3.266385 3.868697 7.410780 2.536677 2.078907 34 H 3.217494 2.282713 6.429205 3.350225 2.061178 35 H 4.400558 4.968876 6.901606 2.509227 5.191933 36 H 4.818596 3.952577 5.428768 3.121531 5.134208 37 H 3.891807 4.676010 7.063249 3.837026 5.915733 38 H 5.159605 4.537245 6.319883 0.973348 2.547338 39 H 6.418930 4.489462 4.494658 2.348252 3.909420 40 H 6.954180 2.580200 2.608385 5.832381 4.986598 41 H 8.326046 5.190386 2.590280 4.773585 5.423586 42 H 5.677757 2.970328 5.834453 4.872770 2.128575 43 H 2.451410 6.819160 11.090119 6.079112 6.630900 44 H 7.964962 5.998284 6.591658 4.683105 3.127528 45 H 4.424142 8.706355 12.639497 6.988286 8.073930 46 H 4.904778 7.434290 10.098638 3.923668 6.120981 47 H 6.774644 10.869940 14.500073 8.468575 9.802198 48 H 7.116439 9.900797 12.364534 6.202418 8.289038 6 7 8 9 10 6 N 0.000000 7 N 5.225540 0.000000 8 N 7.050375 2.253769 0.000000 9 N 7.614876 10.961130 13.052619 0.000000 10 C 3.212948 2.969860 4.412072 10.375120 0.000000 11 C 2.488297 4.469042 5.834528 10.047012 1.555577 12 C 3.591562 2.427750 3.601621 10.460776 1.547722 13 C 4.647715 3.293968 4.151244 11.798000 1.531812 14 C 2.992503 5.403124 6.896115 10.063102 2.546819 15 C 1.296341 4.946048 6.476685 8.869429 2.534469 16 C 5.514828 4.082594 4.243616 12.911833 2.561595 17 C 5.450022 3.618900 4.525659 12.160099 2.551314 18 C 1.380666 6.099070 7.853695 6.862614 4.405149 19 C 6.840207 4.972709 4.702985 14.201626 3.854646 20 C 6.787275 4.587748 4.960149 13.510344 3.842446 21 C 6.102038 2.198883 1.322855 12.519134 3.526282 22 C 2.315801 6.493562 7.948853 7.761781 4.760208 23 C 7.360923 5.157839 5.022393 14.445973 4.320765 24 C 2.460642 6.875818 8.792537 5.387735 5.527115 25 C 6.532899 1.321990 1.355537 12.113668 4.072733 26 C 3.739827 8.073983 9.903533 4.831537 6.815645 27 C 2.842126 6.699815 8.797461 4.832287 5.589362 28 C 4.878050 8.966582 10.884776 3.509087 7.921598 29 C 4.226408 7.747351 9.885558 3.508811 6.890443 30 C 5.071053 8.819563 10.875646 2.595991 7.952774 31 C 6.475002 9.979208 12.061044 1.158048 9.282970 32 H 3.328710 4.933655 5.913627 10.941331 2.140814 33 H 3.035705 2.721147 4.204801 9.490219 2.159691 34 H 3.997402 3.302532 3.914455 11.068342 2.200611 35 H 2.752043 5.337205 7.093764 9.272526 2.809922 36 H 4.032543 5.492136 6.787337 11.025565 2.769202 37 H 3.215088 6.409149 7.848869 10.085208 3.494362 38 H 3.798531 2.054994 4.152663 9.742456 1.936745 39 H 5.212503 3.575948 4.907305 11.446050 2.725070 40 H 7.583263 5.776559 5.185081 15.052305 4.715160 41 H 7.523235 5.202190 5.604636 13.909052 4.717941 42 H 6.401665 3.226312 2.155183 13.074897 3.916731 43 H 3.358702 7.324153 8.676455 7.724911 5.770661 44 H 7.266021 2.101912 2.150995 12.362845 4.910863 45 H 4.092437 8.464960 10.136643 5.635982 7.100520 46 H 2.469872 5.934385 8.093973 5.651514 4.806216 47 H 5.842789 9.923579 11.779642 3.488885 8.902685 48 H 4.861716 7.895748 10.096844 3.487792 7.224936 11 12 13 14 15 11 C 0.000000 12 C 2.543245 0.000000 13 C 2.521241 2.530132 0.000000 14 C 1.530753 3.902244 3.059820 0.000000 15 C 1.507535 2.889488 3.861676 2.489885 0.000000 16 C 3.167243 3.064955 1.393632 3.840773 4.494096 17 C 3.548576 3.660857 1.395497 3.583293 4.888726 18 C 3.670984 4.425159 5.880465 4.269886 2.216365 19 C 4.441312 4.372691 2.449612 4.854164 5.829439 20 C 4.723081 4.816309 2.436799 4.642943 6.144908 21 C 4.798003 2.527956 3.431347 6.003056 5.394015 22 C 3.914103 4.506187 6.162244 4.777049 2.434727 23 C 5.056840 5.074197 2.788953 5.161871 6.512715 24 C 4.940072 5.572779 7.019723 5.312367 3.585330 25 C 5.598274 3.473867 4.010448 6.516003 6.180222 26 C 6.159259 6.718334 8.317191 6.569194 4.720235 27 C 5.225320 5.824649 7.024804 5.364891 4.127784 28 C 7.354397 7.857889 9.422560 7.643472 5.971426 29 C 6.588696 7.106406 8.299050 6.631904 5.513423 30 C 7.537545 8.025982 9.413678 7.669462 6.301428 31 C 8.921468 9.363960 10.722267 8.981474 7.721567 32 H 1.095000 2.806523 2.643491 2.158908 2.117171 33 H 2.859314 1.092727 3.455207 4.189784 2.642484 34 H 2.721669 1.089877 2.897590 4.203652 3.033479 35 H 2.160574 4.172300 3.509909 1.090488 2.737966 36 H 2.170085 4.239867 2.691064 1.092347 3.443579 37 H 2.162236 4.697344 4.010163 1.092018 2.722378 38 H 3.227546 2.450023 2.685834 3.766381 3.750295 39 H 3.735104 3.917220 2.133585 3.577473 4.908396 40 H 5.159422 5.044420 3.426072 5.645830 6.479910 41 H 5.604053 5.735675 3.423561 5.339348 6.999057 42 H 4.942121 2.860813 3.752385 6.230013 5.528804 43 H 4.948863 5.363881 7.158926 5.825772 3.494293 44 H 6.457736 4.456963 4.797646 7.243177 7.037820 45 H 6.334092 6.888542 8.583731 6.863149 4.839095 46 H 4.581028 5.215430 6.173591 4.623484 3.728064 47 H 8.291557 8.765989 10.410396 8.612171 6.866398 48 H 7.060476 7.543456 8.550306 6.972620 6.151273 16 17 18 19 20 16 C 0.000000 17 C 2.373308 0.000000 18 C 6.634416 6.767521 0.000000 19 C 1.383903 2.789577 7.991756 0.000000 20 C 2.756173 1.392112 8.106925 2.428078 0.000000 21 C 3.402325 4.185524 6.870076 4.129458 4.805333 22 C 6.652242 7.247090 1.368371 8.007863 8.521441 23 C 2.362377 2.386052 8.617157 1.386674 1.385393 24 C 7.910973 7.745810 1.475043 9.258224 9.116965 25 C 4.534315 4.153565 7.384686 5.130863 4.785928 26 C 9.125917 9.106639 2.508038 10.487382 10.473695 27 C 8.099333 7.516216 2.484396 9.395469 8.888535 28 C 10.321914 10.101057 3.778902 11.674788 11.479472 29 C 9.422833 8.687760 3.763815 10.700610 10.047371 30 C 10.454223 9.913482 4.266648 11.770986 11.286162 31 C 11.808226 11.139195 5.704575 13.109537 12.500499 32 H 2.765998 3.846670 4.315001 3.985956 4.811577 33 H 4.123109 4.471009 3.659986 5.449161 5.722604 34 H 2.942010 4.210132 4.681011 4.229875 5.209935 35 H 4.551330 3.774251 4.071627 5.567448 4.933257 36 H 3.381092 2.958815 5.335391 4.156137 3.803202 37 H 4.574392 4.589640 4.289958 5.532073 5.540522 38 H 3.962609 2.851359 4.918063 5.012513 4.165385 39 H 3.355067 1.083638 6.547184 3.873180 2.148329 40 H 2.153591 3.872211 8.656544 1.082680 3.413399 41 H 3.839213 2.167384 8.869597 3.400558 1.083203 42 H 3.335859 4.693990 7.095163 3.997922 5.205285 43 H 7.567798 8.282170 2.213688 8.914916 9.544949 44 H 5.408536 4.672829 8.125307 5.877487 5.188448 45 H 9.249367 9.498299 2.735425 10.614186 10.840238 46 H 7.330622 6.551103 2.673443 8.581840 7.912432 47 H 11.257950 11.134470 4.655170 12.619762 12.511570 48 H 9.762000 8.771635 4.633880 10.984094 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837830 0.000000 23 C 4.756800 8.826158 0.000000 24 C 7.934662 2.536657 9.768402 0.000000 25 C 2.091537 7.702379 5.217841 8.163105 0.000000 26 C 9.018691 3.022571 11.072215 1.401369 9.328769 27 C 8.100189 3.766728 9.714147 1.400861 7.980505 28 C 10.095005 4.404362 12.175002 2.421966 10.202934 29 C 9.281025 4.948061 10.948983 2.422038 8.981983 30 C 10.212609 5.202985 12.118550 2.791744 10.044533 31 C 11.474963 6.616732 13.395577 4.229687 11.163507 32 H 4.769824 4.230465 4.838679 5.697220 5.924855 33 H 3.245661 3.817340 6.102041 4.692707 3.888677 34 H 2.642741 4.444951 5.188090 5.972218 4.134697 35 H 6.321424 4.870140 5.693913 4.863632 6.510892 36 H 5.984667 5.798448 4.302419 6.375413 6.461858 37 H 6.875246 4.677741 5.930637 5.330733 7.535837 38 H 3.770931 5.622357 5.056889 5.623251 3.251018 39 H 4.680730 7.217164 3.372251 7.354242 4.238143 40 H 4.581589 8.524566 2.163060 9.986902 5.829509 41 H 5.642119 9.388799 2.141547 9.781155 5.300173 42 H 1.081185 6.861969 4.882617 8.273823 3.152458 43 H 7.557561 1.079925 9.796782 2.941667 8.488401 44 H 3.135878 8.551733 5.751255 8.775175 1.080506 45 H 9.163417 2.726983 11.317306 2.161998 9.695414 46 H 7.454634 4.031065 8.803323 2.146701 7.218515 47 H 10.969560 5.068168 13.169651 3.406306 11.139828 48 H 9.610072 5.890301 11.100741 3.406716 9.085993 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385769 2.791379 0.000000 29 C 2.790988 1.386784 2.428627 0.000000 30 C 2.407463 2.407674 1.400225 1.399189 0.000000 31 C 3.721611 3.722267 2.455580 2.455181 1.437943 32 H 6.805455 6.152613 8.075653 7.531625 8.391769 33 H 5.793053 4.971630 6.892474 6.215988 7.073204 34 H 7.003212 6.439681 8.235582 7.760982 8.568362 35 H 6.183888 4.662797 7.124363 5.846123 6.978483 36 H 7.651007 6.349689 8.708710 7.585225 8.678930 37 H 6.461169 5.534801 7.554845 6.775510 7.690654 38 H 6.962279 5.267254 7.825077 6.357242 7.560896 39 H 8.745068 6.945532 9.631557 8.025147 9.310944 40 H 11.157848 10.230856 12.393620 11.562832 12.578092 41 H 11.162419 9.422321 12.094493 10.502113 11.793610 42 H 9.288070 8.600729 10.443996 9.836248 10.691925 43 H 2.916132 4.304183 4.246782 5.302360 5.276850 44 H 9.947569 8.448570 10.720927 9.341100 10.442585 45 H 1.084503 3.404053 2.133954 3.875366 3.386131 46 H 3.394493 1.083543 3.874843 2.148420 3.394307 47 H 2.149173 3.875444 1.084098 3.409345 2.156954 48 H 3.875162 2.150582 3.409230 1.084201 2.155502 31 32 33 34 35 31 C 0.000000 32 H 9.800999 0.000000 33 H 8.398836 3.329139 0.000000 34 H 9.947058 2.562102 1.782536 0.000000 35 H 8.227069 3.061650 4.269715 4.699714 0.000000 36 H 9.963517 2.502334 4.748054 4.521812 1.777476 37 H 9.003261 2.488111 4.909186 4.831485 1.774748 38 H 8.741380 4.038723 2.568093 3.507136 3.450697 39 H 10.467941 4.301090 4.513821 4.670760 3.444451 40 H 13.943135 4.520753 6.127499 4.696250 6.453584 41 H 12.943828 5.785774 6.577205 6.217367 5.484440 42 H 12.000973 4.678523 3.636355 2.534631 6.707284 43 H 6.618913 5.166551 4.632211 5.206777 5.932746 44 H 11.473454 6.864991 4.778314 5.186495 7.124834 45 H 4.587351 6.825700 5.997645 7.007323 6.639206 46 H 4.600691 5.592739 4.467863 5.939676 3.822598 47 H 2.674360 8.950988 7.787246 9.075713 8.139021 48 H 2.673184 8.068088 6.701546 8.300786 6.074601 36 37 38 39 40 36 H 0.000000 37 H 1.773960 0.000000 38 H 3.963926 4.801251 0.000000 39 H 3.095670 4.632680 2.389812 0.000000 40 H 4.975344 6.200924 5.988276 4.955794 0.000000 41 H 4.460470 6.230114 4.724649 2.501767 4.297671 42 H 6.205380 6.991612 4.582233 5.346499 4.212837 43 H 6.842698 5.654886 6.600676 8.272120 9.365486 44 H 7.148644 8.296934 3.768056 4.598982 6.604788 45 H 7.950613 6.660727 7.482405 9.248886 11.196840 46 H 5.533780 4.945722 4.345799 5.923616 9.468854 47 H 9.688910 8.460261 8.859396 10.691170 13.301477 48 H 7.840831 7.199381 6.449662 8.003760 11.902865 41 42 43 44 45 41 H 0.000000 42 H 6.128226 0.000000 43 H 10.431182 7.513175 0.000000 44 H 5.502977 4.168891 9.341068 0.000000 45 H 11.600574 9.311038 2.267203 10.393524 0.000000 46 H 8.400434 8.022544 4.773992 7.654948 4.295416 47 H 13.147628 11.271755 4.702772 11.668332 2.461254 48 H 10.446492 10.255811 6.322216 9.330595 4.959507 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484581 4.301967 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894042 0.0617378 0.0598205 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6516082449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000003 -0.000022 0.000011 Rot= 1.000000 -0.000007 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2336 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2631 2174. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242650 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002193 -0.000003629 -0.000008818 2 9 0.000000469 -0.000001984 -0.000001286 3 9 -0.000000961 0.000001048 0.000001330 4 8 0.000002551 0.000000753 -0.000000748 5 7 0.000001967 0.000002398 0.000006720 6 7 0.000006099 0.000002785 -0.000001041 7 7 0.000002103 -0.000002092 0.000000639 8 7 0.000002567 -0.000001732 0.000000571 9 7 -0.000001027 0.000002993 -0.000001130 10 6 0.000002114 -0.000003886 0.000003165 11 6 -0.000002047 0.000003963 -0.000002248 12 6 -0.000001549 0.000000325 0.000002515 13 6 -0.000003384 0.000000430 -0.000007980 14 6 0.000000207 -0.000001865 -0.000004855 15 6 -0.000000561 -0.000002961 0.000007547 16 6 -0.000003790 -0.000003394 0.000005399 17 6 0.000001591 0.000002009 0.000002729 18 6 -0.000007392 -0.000002910 -0.000007118 19 6 0.000003032 -0.000000149 0.000001817 20 6 -0.000005279 0.000001064 0.000001986 21 6 0.000001634 -0.000008139 0.000004569 22 6 0.000004539 -0.000002209 0.000002520 23 6 0.000002309 0.000002310 -0.000004203 24 6 0.000001669 -0.000000416 -0.000001821 25 6 -0.000006163 0.000004670 0.000009811 26 6 0.000003819 -0.000000079 -0.000002072 27 6 -0.000001816 0.000001586 -0.000003758 28 6 -0.000003344 -0.000002074 0.000001777 29 6 0.000000696 0.000001370 0.000001954 30 6 0.000001463 0.000003001 -0.000005308 31 6 -0.000000861 0.000001313 -0.000000688 32 1 0.000000592 -0.000001113 -0.000001498 33 1 0.000000210 -0.000001767 0.000001374 34 1 0.000000793 -0.000002686 0.000000738 35 1 -0.000000009 0.000002590 -0.000001852 36 1 0.000000026 0.000002031 -0.000002507 37 1 -0.000000337 0.000001258 -0.000003913 38 1 -0.000000540 0.000002353 0.000001952 39 1 -0.000000031 0.000002842 0.000001924 40 1 0.000000049 -0.000001740 0.000000401 41 1 -0.000000684 0.000003650 0.000000889 42 1 -0.000000444 -0.000001692 0.000003906 43 1 0.000001115 -0.000003303 -0.000002672 44 1 0.000000092 0.000000864 0.000005656 45 1 0.000000527 -0.000002285 -0.000002509 46 1 0.000000402 0.000001883 -0.000000427 47 1 0.000000912 -0.000000963 -0.000002042 48 1 -0.000001133 0.000003579 -0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009811 RMS 0.000003033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005750 RMS 0.000001155 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= -3.32D-09 DEPred=-2.65D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.03D-03 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00288 0.00440 0.00514 0.00743 Eigenvalues --- 0.00908 0.00986 0.01343 0.01415 0.01526 Eigenvalues --- 0.01750 0.01780 0.01800 0.02035 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02177 0.02182 Eigenvalues --- 0.02185 0.02197 0.02204 0.02209 0.02213 Eigenvalues --- 0.02237 0.02253 0.02273 0.02281 0.02294 Eigenvalues --- 0.02416 0.02497 0.02521 0.02640 0.02800 Eigenvalues --- 0.03981 0.04725 0.04903 0.05138 0.05523 Eigenvalues --- 0.05644 0.05714 0.05815 0.06694 0.07090 Eigenvalues --- 0.07515 0.07910 0.08515 0.09261 0.12419 Eigenvalues --- 0.14769 0.15840 0.15937 0.15965 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16014 0.16080 0.16147 0.16321 0.17084 Eigenvalues --- 0.17410 0.19299 0.20333 0.22004 0.22240 Eigenvalues --- 0.22679 0.23044 0.23557 0.23898 0.24169 Eigenvalues --- 0.24245 0.24622 0.24839 0.24972 0.25008 Eigenvalues --- 0.25194 0.25483 0.25822 0.26019 0.27189 Eigenvalues --- 0.28350 0.29074 0.29353 0.30317 0.31557 Eigenvalues --- 0.31649 0.33039 0.33507 0.34055 0.34490 Eigenvalues --- 0.34524 0.34570 0.34624 0.34882 0.35305 Eigenvalues --- 0.35468 0.35478 0.35507 0.35553 0.35605 Eigenvalues --- 0.35677 0.35822 0.35895 0.36101 0.36284 Eigenvalues --- 0.37141 0.39638 0.39979 0.41901 0.42597 Eigenvalues --- 0.43052 0.43829 0.45018 0.45810 0.46619 Eigenvalues --- 0.46715 0.47184 0.47417 0.47572 0.47804 Eigenvalues --- 0.48351 0.49292 0.49439 0.52143 0.52884 Eigenvalues --- 0.53290 0.53862 0.54910 0.56729 0.61718 Eigenvalues --- 0.63706 0.66408 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.32588107D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52499 -0.52499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015249 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 3.29676 -0.00001 -0.00000 -0.00001 -0.00002 3.29674 R2 3.24139 0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 0.00001 -0.00000 0.00000 2.53300 R5 2.65966 0.00000 0.00000 0.00000 0.00001 2.65967 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74181 -0.00000 0.00000 -0.00000 0.00000 2.74181 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00001 2.53493 R10 2.44973 0.00000 -0.00000 0.00001 0.00000 2.44973 R11 2.60908 -0.00001 -0.00000 -0.00001 -0.00001 2.60907 R12 2.49820 0.00000 0.00000 0.00000 0.00001 2.49820 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49984 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00001 2.56159 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93962 -0.00000 -0.00000 -0.00001 -0.00002 2.93960 R17 2.92477 0.00000 -0.00001 0.00001 0.00000 2.92477 R18 2.89471 0.00001 0.00000 0.00001 0.00002 2.89472 R19 2.89270 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63358 0.00000 -0.00000 0.00001 0.00001 2.63359 R25 2.63711 -0.00000 -0.00000 -0.00000 -0.00001 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61520 -0.00000 0.00000 -0.00000 -0.00000 2.61520 R30 2.63071 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.13942 -0.00000 -0.00001 0.00000 -0.00001 -3.13943 D119 3.13409 0.00000 0.00001 0.00000 0.00001 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D124 -0.00220 0.00000 0.00000 0.00000 0.00001 -0.00219 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000955 0.000006 NO RMS Displacement 0.000152 0.000004 NO Predicted change in Energy=-9.537992D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757936 -1.550461 2.613085 2 9 0 -3.555535 -0.924585 1.740333 3 9 0 -6.938714 -0.986884 -1.491428 4 8 0 -0.783481 0.306948 -1.221719 5 7 0 -2.204023 2.004671 0.784533 6 7 0 1.569256 -1.036874 0.238641 7 7 0 -1.994874 2.742615 -0.325265 8 7 0 -3.829856 3.466424 0.764870 9 7 0 8.696980 0.780097 -1.731257 10 6 0 -1.506703 -0.179438 -0.116615 11 6 0 -0.867544 -1.537765 0.291083 12 6 0 -1.387951 0.834100 1.047036 13 6 0 -2.976273 -0.397531 -0.489809 14 6 0 -0.783530 -2.491133 -0.903590 15 6 0 0.498779 -1.349387 0.899638 16 6 0 -3.934646 -0.764516 0.453092 17 6 0 -3.420271 -0.237497 -1.803072 18 6 0 2.669181 -0.932569 1.066597 19 6 0 -5.270058 -0.968672 0.152792 20 6 0 -4.752011 -0.433325 -2.158181 21 6 0 -3.306785 2.438677 1.413009 22 6 0 2.416301 -1.173558 2.389632 23 6 0 -5.651793 -0.795644 -1.169026 24 6 0 3.973974 -0.574145 0.479392 25 6 0 -2.993629 3.608109 -0.292541 26 6 0 5.158163 -0.666525 1.223031 27 6 0 4.034370 -0.131906 -0.848460 28 6 0 6.375441 -0.317069 0.660480 29 6 0 5.247194 0.218560 -1.422396 30 6 0 6.421088 0.127646 -0.666464 31 6 0 7.681762 0.489044 -1.256184 32 1 0 -1.519411 -1.969310 1.057806 33 1 0 -0.343653 1.144372 1.132041 34 1 0 -1.719118 0.407367 1.993641 35 1 0 -0.125325 -2.073304 -1.666053 36 1 0 -1.773628 -2.651108 -1.336415 37 1 0 -0.383495 -3.455325 -0.582955 38 1 0 -1.026648 1.241771 -1.341654 39 1 0 -2.695064 0.039487 -2.559131 40 1 0 -5.980298 -1.249276 0.920267 41 1 0 -5.093559 -0.310109 -3.178716 42 1 0 -3.674843 1.985647 2.323096 43 1 0 3.095604 -1.143183 3.228596 44 1 0 -3.115158 4.364889 -1.054125 45 1 0 5.135429 -1.025134 2.246276 46 1 0 3.117517 -0.064594 -1.421968 47 1 0 7.289642 -0.391760 1.238344 48 1 0 5.290859 0.562978 -2.449511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445159 0.000000 3 F 8.740884 4.679109 0.000000 4 O 4.531187 4.239658 6.295525 0.000000 5 N 4.975516 3.364621 6.045387 2.987515 0.000000 6 N 2.561249 5.341457 8.682234 3.077967 4.877153 7 N 5.885776 4.488954 6.301639 2.864188 1.349058 8 N 7.045059 4.506411 5.881142 4.817595 2.186422 9 N 9.345225 12.848424 15.737048 9.505927 11.254361 10 C 3.802572 2.863776 5.661168 1.407436 2.463463 11 C 2.834438 3.114740 6.351372 2.387175 3.818183 12 C 3.569800 2.876118 6.369518 2.406351 1.450902 13 C 4.990141 2.363655 4.129349 2.416675 2.826816 14 C 3.953225 4.138648 6.363537 2.816108 5.007975 15 C 1.744561 4.162293 7.820800 2.981240 4.309070 16 C 5.225284 1.351420 3.585392 3.725971 3.282271 17 C 6.219624 3.611939 3.610838 2.754460 3.633494 18 C 2.535010 6.261076 9.942741 4.323618 5.696934 19 C 6.536683 2.337054 2.342692 4.862701 4.317457 20 C 7.373770 4.107469 2.352161 4.144176 4.592998 21 C 5.820254 3.388296 5.775910 4.225296 1.341428 22 C 1.715273 6.012187 10.129846 5.047015 5.833084 23 C 7.480557 3.588216 1.340404 4.991887 4.852347 24 C 3.981048 7.642400 11.096902 5.128692 6.701570 25 C 7.009119 4.999364 6.173734 4.079925 2.086764 26 C 4.698467 8.732853 12.401829 6.498276 7.844064 27 C 4.972888 8.058340 11.025107 4.852176 6.793318 28 C 6.073737 10.007968 13.503558 7.428475 8.888929 29 C 6.290309 9.423251 12.245580 6.034661 7.973792 30 C 6.755944 10.316630 13.431569 7.228159 8.945454 31 C 8.189639 11.715558 14.696667 8.467272 10.207370 32 H 2.789379 2.388115 6.068987 3.304418 4.041769 33 H 3.266361 3.868693 7.410781 2.536714 2.078906 34 H 3.217545 2.282693 6.429139 3.350230 2.061178 35 H 4.400516 4.968839 6.901672 2.509224 5.191940 36 H 4.818587 3.952524 5.428793 3.121480 5.134193 37 H 3.891791 4.675911 7.063245 3.837018 5.915733 38 H 5.159579 4.537291 6.319958 0.973349 2.547332 39 H 6.418953 4.489458 4.494663 2.348266 3.909368 40 H 6.954145 2.580195 2.608387 5.832395 4.986666 41 H 8.326069 5.190389 2.590283 4.773611 5.423557 42 H 5.677823 2.970404 5.834329 4.872752 2.128579 43 H 2.451413 6.819117 11.090113 6.079103 6.630873 44 H 7.964963 5.998455 6.591835 4.683128 3.127533 45 H 4.424134 8.706258 12.639494 6.988199 8.073658 46 H 4.904801 7.434335 10.098674 3.923765 6.121216 47 H 6.774636 10.869855 14.500067 8.468496 9.801964 48 H 7.116452 9.900823 12.364564 6.202470 8.289196 6 7 8 9 10 6 N 0.000000 7 N 5.225470 0.000000 8 N 7.050320 2.253764 0.000000 9 N 7.614876 10.961023 13.052533 0.000000 10 C 3.212931 2.969888 4.412070 10.375111 0.000000 11 C 2.488300 4.469050 5.834524 10.047013 1.555569 12 C 3.591535 2.427754 3.601617 10.460768 1.547723 13 C 4.647712 3.294045 4.151261 11.798001 1.531820 14 C 2.992518 5.403141 6.896111 10.063104 2.546811 15 C 1.296342 4.946025 6.476671 8.869431 2.534464 16 C 5.514807 4.082710 4.243706 12.911823 2.561599 17 C 5.450043 3.618941 4.525607 12.160116 2.551323 18 C 1.380662 6.098988 7.853640 6.862621 4.405134 19 C 6.840193 4.972828 4.703072 14.201619 3.854648 20 C 6.787300 4.587808 4.960105 13.510367 3.842457 21 C 6.101997 2.198883 1.322857 12.519093 3.526269 22 C 2.315800 6.493500 7.948821 7.761793 4.760201 23 C 7.360928 5.157932 5.022412 14.445980 4.320769 24 C 2.460639 6.875719 8.792466 5.387739 5.527100 25 C 6.532836 1.321993 1.355533 12.113542 4.072765 26 C 3.739845 8.073747 9.903316 4.831538 6.815596 27 C 2.842102 6.699879 8.797548 4.832289 5.589396 28 C 4.878061 8.966354 10.884566 3.509092 7.921553 29 C 4.226392 7.747393 9.885625 3.508809 6.890471 30 C 5.071054 8.819461 10.875569 2.595990 7.952767 31 C 6.475002 9.979101 12.060962 1.158048 9.282961 32 H 3.328714 4.933679 5.913643 10.941333 2.140811 33 H 3.035658 2.721148 4.204800 9.490217 2.159699 34 H 3.997407 3.302537 3.914450 11.068374 2.200600 35 H 2.752027 5.337228 7.093767 9.272498 2.809928 36 H 4.032545 5.492141 6.787316 11.025547 2.769172 37 H 3.215145 6.409165 7.848862 10.085258 3.494354 38 H 3.798456 2.055004 4.152650 9.742375 1.936752 39 H 5.212533 3.575937 4.907202 11.446071 2.725071 40 H 7.583237 5.776690 5.185207 15.052289 4.715159 41 H 7.523272 5.202226 5.604553 13.909085 4.717952 42 H 6.401653 3.226316 2.155180 13.074905 3.916709 43 H 3.358701 7.324091 8.676429 7.724931 5.770656 44 H 7.265949 2.101915 2.150994 12.362679 4.910901 45 H 4.092472 8.464630 10.136320 5.635980 7.100449 46 H 2.469830 5.934620 8.094216 5.651511 4.806302 47 H 5.842807 9.923276 11.779346 3.488894 8.902622 48 H 4.861688 7.895893 10.097013 3.487792 7.224986 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521242 2.530133 0.000000 14 C 1.530756 3.902236 3.059821 0.000000 15 C 1.507536 2.889480 3.861681 2.489887 0.000000 16 C 3.167218 3.064963 1.393635 3.840745 4.494077 17 C 3.548604 3.660842 1.395494 3.583342 4.888751 18 C 3.670982 4.425136 5.880461 4.269892 2.216362 19 C 4.441297 4.372690 2.449610 4.854150 5.829426 20 C 4.723109 4.816294 2.436800 4.642996 6.144935 21 C 4.797990 2.527949 3.431331 6.003039 5.394006 22 C 3.914102 4.506173 6.162244 4.777053 2.434725 23 C 5.056846 5.074184 2.788949 5.161891 6.512721 24 C 4.940073 5.572756 7.019720 5.312375 3.585329 25 C 5.598292 3.473873 4.010532 6.516032 6.180208 26 C 6.159280 6.718219 8.317164 6.569279 4.720248 27 C 5.225300 5.824744 7.024834 5.364807 4.127773 28 C 7.354412 7.857790 9.422536 7.643542 5.971434 29 C 6.588681 7.106486 8.299078 6.631835 5.513415 30 C 7.537549 8.025973 9.413682 7.669469 6.301432 31 C 8.921470 9.363951 10.722269 8.981478 7.721570 32 H 1.095001 2.806512 2.643492 2.158911 2.117171 33 H 2.859289 1.092727 3.455220 4.189772 2.642449 34 H 2.721658 1.089878 2.897555 4.203639 3.033495 35 H 2.160573 4.172299 3.509939 1.090488 2.737944 36 H 2.170085 4.239842 2.691042 1.092347 3.443580 37 H 2.162240 4.697337 4.010147 1.092017 2.722401 38 H 3.227532 2.450016 2.685887 3.766374 3.750255 39 H 3.735141 3.917193 2.133579 3.577543 4.908430 40 H 5.159394 5.044420 3.426069 5.645800 6.479883 41 H 5.604092 5.735654 3.423560 5.339421 6.999094 42 H 4.942108 2.860815 3.752329 6.229988 5.528815 43 H 4.948861 5.363872 7.158926 5.825772 3.494290 44 H 6.457761 4.456971 4.797747 7.243216 7.037803 45 H 6.334134 6.888353 8.583691 6.863300 4.839121 46 H 4.580992 5.215637 6.173657 4.623307 3.728047 47 H 8.291581 8.765840 10.410358 8.612279 6.866410 48 H 7.060446 7.543597 8.550349 6.972493 6.151257 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634392 6.767536 0.000000 19 C 1.383903 2.789576 7.991738 0.000000 20 C 2.756178 1.392115 8.106943 2.428079 0.000000 21 C 3.402367 4.185447 6.870042 4.129481 4.805255 22 C 6.652220 7.247106 1.368374 8.007843 8.521458 23 C 2.362378 2.386049 8.617155 1.386674 1.385391 24 C 7.910954 7.745826 1.475046 9.258210 9.116986 25 C 4.534461 4.153603 7.384608 5.131021 4.785991 26 C 9.125874 9.106640 2.508043 10.487350 10.473706 27 C 8.099348 7.516256 2.484400 9.395481 8.888572 28 C 10.321875 10.101058 3.778906 11.674758 11.479484 29 C 9.422848 8.687799 3.763818 10.700623 10.047409 30 C 10.454213 9.913503 4.266656 11.770981 11.286188 31 C 11.808216 11.139213 5.704582 13.109531 12.500523 32 H 2.765965 3.846695 4.314999 3.985935 4.811603 33 H 4.123112 4.471021 3.659937 5.449160 5.722614 34 H 2.941966 4.210083 4.681027 4.229821 5.209878 35 H 4.551332 3.774338 4.071599 5.567468 4.933350 36 H 3.381059 2.958837 5.335391 4.156123 3.803239 37 H 4.574332 4.589674 4.290006 5.532022 5.540555 38 H 3.962670 2.851416 4.917985 5.012580 4.165452 39 H 3.355066 1.083638 6.547207 3.873178 2.148335 40 H 2.153587 3.872210 8.656512 1.082680 3.413401 41 H 3.839218 2.167386 8.869626 3.400560 1.083203 42 H 3.335837 4.693873 7.095169 3.997865 5.205148 43 H 7.567775 8.282184 2.213693 8.914894 9.544963 44 H 5.408702 4.672898 8.125213 5.877679 5.188553 45 H 9.249307 9.498293 2.735432 10.614142 10.840246 46 H 7.330671 6.551168 2.673450 8.581879 7.912486 47 H 11.257895 11.134462 4.655172 12.619719 12.511575 48 H 9.762032 8.771683 4.633882 10.984120 10.096372 21 22 23 24 25 21 C 0.000000 22 C 6.837818 0.000000 23 C 4.756764 8.826154 0.000000 24 C 7.934620 2.536663 9.768404 0.000000 25 C 2.091541 7.702321 5.217959 8.163003 0.000000 26 C 9.018521 3.022556 11.072206 1.401370 9.328514 27 C 8.100290 3.766753 9.714168 1.400862 7.980572 28 C 10.094847 4.404353 12.174993 2.421967 10.202683 29 C 9.281110 4.948081 10.949005 2.422038 8.982026 30 C 10.212570 5.202996 12.118559 2.791749 10.044418 31 C 11.474922 6.616744 13.395585 4.229691 11.163384 32 H 4.769825 4.230463 4.838683 5.697221 5.924894 33 H 3.245661 3.817288 6.102042 4.692671 3.888677 34 H 2.642734 4.444977 5.188027 5.972237 4.134702 35 H 6.321416 4.870112 5.693970 4.863606 6.510927 36 H 5.984632 5.798455 4.302433 6.375410 6.461878 37 H 6.875228 4.677776 5.930628 5.330789 7.535864 38 H 3.770913 5.622295 5.056958 5.623164 3.251032 39 H 4.680621 7.217187 3.372251 7.354266 4.238117 40 H 4.581644 8.524531 2.163064 9.986876 5.829690 41 H 5.642014 9.388825 2.141547 9.781187 5.300202 42 H 1.081185 6.862000 4.882502 8.273825 3.152459 43 H 7.557557 1.079924 9.796776 2.941676 8.488342 44 H 3.135883 8.551660 5.751418 8.775051 1.080506 45 H 9.163149 2.726946 11.317292 2.162001 9.695056 46 H 7.454872 4.031104 8.803363 2.146702 7.218757 47 H 10.969328 5.068148 13.169635 3.406307 11.139490 48 H 9.610244 5.890326 11.100771 3.406714 9.086148 26 27 28 29 30 26 C 0.000000 27 C 2.416569 0.000000 28 C 1.385766 2.791379 0.000000 29 C 2.790983 1.386784 2.428623 0.000000 30 C 2.407463 2.407678 1.400227 1.399187 0.000000 31 C 3.721612 3.722269 2.455584 2.455180 1.437942 32 H 6.805479 6.152592 8.075671 7.531609 8.391773 33 H 5.792893 4.971756 6.892344 6.216096 7.073194 34 H 7.003148 6.439796 8.235533 7.761087 8.568393 35 H 6.183937 4.662676 7.124400 5.846022 6.978458 36 H 7.651082 6.349592 8.708768 7.585138 8.678921 37 H 6.461344 5.534721 7.554998 6.775452 7.690708 38 H 6.962118 5.267270 7.824924 6.357246 7.560815 39 H 8.745078 6.945578 9.631567 8.025192 9.310971 40 H 11.157803 10.230859 12.393578 11.562836 12.578076 41 H 11.162447 9.422364 12.094520 10.502158 11.793648 42 H 9.287957 8.600858 10.443897 9.836364 10.691934 43 H 2.916100 4.304224 4.246764 5.302396 5.276868 44 H 9.947281 8.448622 10.720637 9.341124 10.442437 45 H 1.084503 3.404053 2.133948 3.875360 3.386129 46 H 3.394492 1.083542 3.874842 2.148419 3.394308 47 H 2.149170 3.875445 1.084098 3.409343 2.156957 48 H 3.875158 2.150579 3.409229 1.084202 2.155502 31 32 33 34 35 31 C 0.000000 32 H 9.801002 0.000000 33 H 8.398831 3.329105 0.000000 34 H 9.947089 2.562083 1.782536 0.000000 35 H 8.227042 3.061650 4.269712 4.699710 0.000000 36 H 9.963502 2.502352 4.748028 4.521782 1.777476 37 H 9.003313 2.488100 4.909176 4.831472 1.774749 38 H 8.741299 4.038721 2.568100 3.507127 3.450701 39 H 10.467965 4.301123 4.513830 4.670711 3.444566 40 H 13.943119 4.520716 6.127492 4.696195 6.453587 41 H 12.943863 5.785810 6.577214 6.217307 5.484556 42 H 12.000981 4.678518 3.636369 2.534634 6.707270 43 H 6.618932 5.166545 4.632164 5.206810 5.932714 44 H 11.473294 6.865037 4.778314 5.186500 7.124878 45 H 4.587349 6.825747 5.997384 7.007189 6.639315 46 H 4.600689 5.592703 4.468138 5.939879 3.822370 47 H 2.674368 8.951016 7.787053 9.075618 8.139094 48 H 2.673184 8.068056 6.701736 8.300939 6.074441 36 37 38 39 40 36 H 0.000000 37 H 1.773961 0.000000 38 H 3.963901 4.801248 0.000000 39 H 3.095704 4.632746 2.389843 0.000000 40 H 4.975321 6.200849 5.988343 4.955793 0.000000 41 H 4.460526 6.230174 4.724711 2.501775 4.297674 42 H 6.205331 6.991586 4.582214 5.346368 4.212811 43 H 6.842703 5.654914 6.600618 8.272142 9.365449 44 H 7.148678 8.296971 3.768078 4.598980 6.605005 45 H 7.950756 6.660997 7.482198 9.248890 11.196781 46 H 5.533594 4.945511 4.345934 5.923687 9.468884 47 H 9.689009 8.460472 8.859204 10.691171 13.301421 48 H 7.840682 7.199241 6.449728 8.003813 11.902883 41 42 43 44 45 41 H 0.000000 42 H 6.128065 0.000000 43 H 10.431206 7.513219 0.000000 44 H 5.503050 4.168892 9.340991 0.000000 45 H 11.600603 9.310832 2.267106 10.393131 0.000000 46 H 8.400488 8.022789 4.774052 7.655185 4.295418 47 H 13.147652 11.271587 4.702732 11.667947 2.461244 48 H 10.446538 10.256002 6.322264 9.330742 4.959503 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894017 0.0617380 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6503277340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000003 -0.000013 -0.000001 Rot= 1.000000 -0.000005 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 494. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3358 2814. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242650 A.U. after 5 cycles NFock= 5 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 -0.000000277 -0.000001628 -0.000005009 2 9 0.000000149 -0.000002304 -0.000000336 3 9 0.000000734 0.000001332 0.000001465 4 8 -0.000000757 0.000002431 0.000000853 5 7 0.000001942 0.000000144 0.000002494 6 7 0.000004012 0.000000836 -0.000002310 7 7 0.000004828 0.000000792 0.000004121 8 7 0.000001439 0.000000699 0.000005414 9 7 0.000000111 0.000003460 -0.000001667 10 6 0.000000332 -0.000001173 0.000001341 11 6 -0.000000657 -0.000000615 -0.000002355 12 6 -0.000002153 -0.000000203 0.000001850 13 6 0.000000357 0.000001518 -0.000004184 14 6 0.000000031 -0.000000536 -0.000004190 15 6 -0.000001445 -0.000003295 0.000004368 16 6 -0.000003629 -0.000002122 0.000002335 17 6 0.000000816 0.000002116 0.000002030 18 6 -0.000004218 -0.000000228 -0.000004116 19 6 0.000003641 -0.000000462 0.000003126 20 6 -0.000002486 0.000001665 0.000001902 21 6 -0.000001486 -0.000004812 0.000003567 22 6 0.000003094 -0.000004189 -0.000000280 23 6 -0.000001025 0.000001559 -0.000003770 24 6 0.000001155 -0.000000180 -0.000001378 25 6 -0.000005826 -0.000002411 0.000006375 26 6 0.000001968 -0.000000953 -0.000001624 27 6 -0.000000781 0.000001474 -0.000002590 28 6 -0.000000788 -0.000001174 0.000000253 29 6 0.000000102 0.000001868 -0.000000002 30 6 0.000000531 0.000002599 -0.000003911 31 6 -0.000001968 0.000000609 0.000000149 32 1 0.000001091 -0.000001101 -0.000002157 33 1 0.000000289 -0.000001745 0.000000767 34 1 0.000001182 -0.000002028 0.000000870 35 1 -0.000000167 0.000002255 -0.000001975 36 1 0.000000163 0.000001634 -0.000002564 37 1 -0.000000099 0.000000977 -0.000003765 38 1 -0.000000873 0.000001341 0.000001865 39 1 -0.000000145 0.000003036 0.000001093 40 1 -0.000000297 -0.000001640 -0.000000249 41 1 -0.000000792 0.000003506 0.000000849 42 1 0.000000534 -0.000002150 0.000003814 43 1 0.000001061 -0.000003913 -0.000002248 44 1 0.000000203 0.000000803 0.000005962 45 1 0.000000450 -0.000002268 -0.000002631 46 1 -0.000000035 0.000001936 -0.000000398 47 1 0.000000470 -0.000000899 -0.000002347 48 1 -0.000000780 0.000003442 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006375 RMS 0.000002308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003092 RMS 0.000000724 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= -1.02D-09 DEPred=-9.54D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.95D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00110 0.00273 0.00446 0.00516 0.00742 Eigenvalues --- 0.00895 0.00973 0.01342 0.01406 0.01525 Eigenvalues --- 0.01668 0.01794 0.01805 0.02053 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02177 0.02183 Eigenvalues --- 0.02185 0.02196 0.02204 0.02209 0.02213 Eigenvalues --- 0.02236 0.02255 0.02273 0.02281 0.02296 Eigenvalues --- 0.02412 0.02501 0.02590 0.02798 0.03176 Eigenvalues --- 0.04030 0.04875 0.05023 0.05255 0.05595 Eigenvalues --- 0.05644 0.05717 0.05825 0.06708 0.07178 Eigenvalues --- 0.07586 0.08153 0.08505 0.09272 0.12577 Eigenvalues --- 0.14856 0.15517 0.15927 0.15952 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16016 0.16066 0.16168 0.16352 0.17107 Eigenvalues --- 0.17457 0.19301 0.20383 0.21371 0.22013 Eigenvalues --- 0.22532 0.22750 0.23467 0.23926 0.24127 Eigenvalues --- 0.24254 0.24684 0.24862 0.24982 0.25086 Eigenvalues --- 0.25223 0.25280 0.25985 0.26033 0.27415 Eigenvalues --- 0.28386 0.28470 0.29402 0.30261 0.31438 Eigenvalues --- 0.32034 0.32835 0.33518 0.34043 0.34516 Eigenvalues --- 0.34540 0.34571 0.34659 0.34888 0.35218 Eigenvalues --- 0.35472 0.35479 0.35548 0.35556 0.35614 Eigenvalues --- 0.35647 0.35722 0.35896 0.36101 0.36278 Eigenvalues --- 0.37090 0.39871 0.40260 0.41902 0.42629 Eigenvalues --- 0.43115 0.43616 0.44518 0.45805 0.46429 Eigenvalues --- 0.46704 0.47051 0.47322 0.47576 0.47640 Eigenvalues --- 0.48228 0.49170 0.49401 0.51588 0.52627 Eigenvalues --- 0.53099 0.53545 0.55033 0.56813 0.61430 Eigenvalues --- 0.63860 0.66558 1.30282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.82405505D-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= 1.10067658D-03 Quartic linear search produced a step of 0.01543. Iteration 1 RMS(Cart)= 0.00007712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00002 -0.00002 3.29673 R2 3.24140 0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55381 -0.00000 -0.00000 -0.00000 -0.00000 2.55381 R4 2.53300 -0.00000 0.00000 0.00000 0.00000 2.53300 R5 2.65967 -0.00000 0.00000 0.00000 0.00000 2.65967 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74181 -0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 0.00000 -0.00000 -0.00000 -0.00000 2.53493 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44974 R11 2.60907 -0.00000 -0.00000 -0.00001 -0.00001 2.60906 R12 2.49820 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49984 -0.00000 0.00000 0.00000 0.00000 2.49984 R14 2.56159 -0.00000 -0.00000 -0.00001 -0.00001 2.56158 R15 2.18839 0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 -0.00000 -0.00001 2.93959 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00001 0.00001 2.89473 R19 2.89271 0.00000 0.00000 0.00001 0.00001 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00001 0.00001 2.63359 R25 2.63710 -0.00000 -0.00000 -0.00001 -0.00001 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61520 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62043 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64725 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71731 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56115 A2 1.87578 -0.00000 0.00000 0.00000 0.00000 1.87578 A3 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 0.00000 0.00000 0.00001 0.00001 1.91335 A5 2.26354 -0.00000 -0.00000 -0.00001 -0.00001 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79326 -0.00000 0.00000 -0.00001 -0.00001 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92838 0.00000 -0.00000 -0.00000 -0.00000 1.92838 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94882 0.00000 0.00000 0.00000 0.00000 1.94882 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92104 -0.00000 -0.00000 -0.00000 -0.00000 1.92104 A19 1.91101 0.00000 0.00000 0.00000 0.00000 1.91101 A20 1.88193 0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 -0.00000 0.00000 0.00000 1.89919 A23 1.87772 0.00000 -0.00000 0.00000 0.00000 1.87772 A24 1.89416 -0.00000 0.00000 0.00000 0.00000 1.89416 A25 1.95335 0.00000 -0.00000 -0.00000 -0.00000 1.95335 A26 1.91134 -0.00000 -0.00000 0.00000 0.00000 1.91134 A27 2.13222 0.00000 -0.00000 -0.00000 -0.00000 2.13221 A28 2.11552 -0.00000 0.00000 0.00000 0.00000 2.11552 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91790 -0.00000 -0.00000 -0.00001 -0.00001 1.91790 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90303 0.00000 0.00000 0.00000 0.00000 1.90303 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89554 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 -0.00000 0.00000 0.00000 2.11380 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18060 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 A44 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07641 0.00000 -0.00000 0.00000 0.00000 2.07641 A47 2.20330 -0.00000 0.00000 -0.00000 -0.00000 2.20330 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11464 0.00000 -0.00000 0.00000 0.00000 2.11464 A50 2.12641 -0.00000 0.00000 -0.00000 -0.00000 2.12641 A51 2.06686 -0.00000 -0.00000 -0.00000 -0.00000 2.06686 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09168 A54 1.92503 -0.00000 -0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00001 0.00001 2.13965 A56 2.21849 -0.00000 -0.00000 -0.00001 -0.00001 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00001 -0.00001 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25227 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13464 0.00000 0.00000 0.00000 0.00000 2.13464 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08540 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07987 A66 2.00087 0.00000 -0.00000 0.00000 0.00000 2.00088 A67 2.12476 -0.00000 0.00000 -0.00001 -0.00001 2.12476 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07695 0.00000 -0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A75 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10249 0.00000 -0.00000 0.00000 0.00000 2.10249 A77 2.09385 -0.00000 -0.00000 -0.00000 -0.00000 2.09385 A78 2.08716 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A80 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A81 2.10050 0.00000 -0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14172 0.00000 -0.00000 0.00000 0.00000 3.14173 A85 3.14163 -0.00000 0.00000 -0.00001 -0.00001 3.14162 D1 0.00623 -0.00000 0.00000 -0.00002 -0.00002 0.00621 D2 -3.13837 -0.00000 0.00000 -0.00002 -0.00002 -3.13839 D3 -0.00614 0.00000 -0.00000 0.00003 0.00003 -0.00611 D4 3.12659 0.00000 0.00000 0.00002 0.00002 3.12661 D5 -2.90022 -0.00000 0.00000 0.00001 0.00001 -2.90021 D6 -0.82136 -0.00000 0.00000 0.00001 0.00001 -0.82135 D7 1.30072 -0.00000 0.00000 0.00001 0.00001 1.30072 D8 3.02908 -0.00000 0.00000 -0.00004 -0.00004 3.02904 D9 0.01401 -0.00000 0.00000 -0.00002 -0.00002 0.01399 D10 -1.01983 0.00000 -0.00000 -0.00002 -0.00002 -1.01984 D11 1.05756 -0.00000 -0.00000 -0.00002 -0.00002 1.05754 D12 3.12689 -0.00000 -0.00000 -0.00001 -0.00001 3.12688 D13 1.96668 -0.00000 -0.00000 -0.00005 -0.00005 1.96664 D14 -2.23912 -0.00000 -0.00000 -0.00004 -0.00004 -2.23916 D15 -0.16978 -0.00000 -0.00000 -0.00004 -0.00004 -0.16982 D16 -0.01981 0.00000 -0.00000 -0.00001 -0.00001 -0.01982 D17 3.12894 0.00000 -0.00000 0.00001 0.00001 3.12895 D18 -3.01919 0.00000 0.00000 0.00002 0.00002 -3.01917 D19 0.12956 0.00000 -0.00000 0.00004 0.00004 0.12960 D20 -0.00440 0.00000 -0.00000 0.00001 0.00001 -0.00439 D21 3.14034 0.00000 -0.00000 0.00001 0.00001 3.14035 D22 -0.00054 0.00000 -0.00000 0.00001 0.00001 -0.00053 D23 -3.13488 -0.00000 -0.00000 -0.00002 -0.00002 -3.13489 D24 -0.00408 0.00000 -0.00000 0.00004 0.00004 -0.00403 D25 3.13232 -0.00000 -0.00000 -0.00001 -0.00001 3.13232 D26 0.01598 0.00000 -0.00000 0.00003 0.00003 0.01601 D27 -3.13318 0.00000 -0.00000 0.00001 0.00001 -3.13317 D28 -0.00729 -0.00000 0.00000 -0.00005 -0.00005 -0.00734 D29 3.13960 0.00000 -0.00000 0.00000 0.00000 3.13960 D30 -0.92895 0.00000 0.00000 0.00001 0.00001 -0.92894 D31 1.22441 -0.00000 -0.00000 0.00001 0.00001 1.22442 D32 -3.00926 -0.00000 -0.00000 0.00001 0.00001 -3.00926 D33 -2.99504 0.00000 -0.00000 0.00001 0.00001 -2.99503 D34 -0.84168 0.00000 -0.00000 0.00001 0.00001 -0.84167 D35 1.20783 0.00000 -0.00000 0.00001 0.00001 1.20784 D36 1.16499 -0.00000 0.00000 0.00001 0.00001 1.16500 D37 -2.96483 -0.00000 0.00000 0.00001 0.00001 -2.96482 D38 -0.91532 -0.00000 0.00000 0.00001 0.00001 -0.91531 D39 1.29051 -0.00000 -0.00000 -0.00001 -0.00001 1.29050 D40 -0.78993 -0.00000 -0.00000 -0.00001 -0.00001 -0.78994 D41 -2.90121 -0.00000 -0.00000 -0.00001 -0.00001 -2.90122 D42 -2.94492 -0.00000 -0.00000 -0.00000 -0.00000 -2.94492 D43 1.25783 0.00000 -0.00000 -0.00001 -0.00001 1.25782 D44 -0.85345 -0.00000 -0.00000 -0.00001 -0.00001 -0.85346 D45 -0.83213 0.00000 -0.00000 -0.00000 -0.00000 -0.83213 D46 -2.91257 0.00000 -0.00000 -0.00000 -0.00000 -2.91257 D47 1.25934 0.00000 -0.00000 -0.00000 -0.00000 1.25933 D48 -3.04270 0.00000 -0.00000 -0.00001 -0.00001 -3.04271 D49 0.10013 0.00000 -0.00000 -0.00002 -0.00002 0.10010 D50 1.18216 0.00000 -0.00000 -0.00002 -0.00002 1.18214 D51 -1.95820 0.00000 -0.00000 -0.00002 -0.00003 -1.95823 D52 -0.93664 -0.00000 -0.00000 -0.00002 -0.00002 -0.93666 D53 2.20618 -0.00000 -0.00000 -0.00002 -0.00003 2.20616 D54 1.10604 0.00000 0.00000 0.00003 0.00003 1.10608 D55 -0.99510 0.00000 0.00000 0.00003 0.00003 -0.99507 D56 -3.08741 0.00000 0.00000 0.00003 0.00003 -3.08738 D57 -1.06311 0.00000 0.00000 0.00003 0.00003 -1.06308 D58 3.11892 -0.00000 0.00000 0.00003 0.00003 3.11895 D59 1.02661 -0.00000 0.00000 0.00003 0.00003 1.02664 D60 -3.12894 0.00000 0.00000 0.00003 0.00004 -3.12890 D61 1.05310 0.00000 0.00000 0.00004 0.00004 1.05313 D62 -1.03921 0.00000 0.00000 0.00003 0.00003 -1.03918 D63 1.86191 -0.00000 0.00000 0.00000 0.00000 1.86192 D64 -1.28304 -0.00000 0.00000 0.00001 0.00001 -1.28303 D65 -2.25661 0.00000 0.00000 0.00001 0.00001 -2.25661 D66 0.88162 0.00000 0.00000 0.00001 0.00001 0.88163 D67 -0.17298 -0.00000 0.00000 0.00000 0.00000 -0.17297 D68 2.96526 0.00000 0.00000 0.00001 0.00001 2.96527 D69 0.00759 0.00000 -0.00000 0.00000 0.00000 0.00759 D70 3.14043 0.00000 -0.00000 -0.00000 -0.00000 3.14043 D71 -3.13518 0.00000 0.00000 0.00001 0.00001 -3.13517 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14048 D74 0.00766 -0.00000 0.00000 0.00000 0.00000 0.00767 D75 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 -0.00000 -0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 -0.00000 -0.00000 -0.00001 -0.00001 3.13596 D78 -0.00401 -0.00000 -0.00000 -0.00001 -0.00001 -0.00401 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 -0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13407 D84 -0.00701 0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00518 -0.00000 0.00000 -0.00003 -0.00003 0.00515 D86 -3.12662 -0.00000 -0.00000 -0.00002 -0.00002 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 0.00000 3.13890 D88 0.00710 0.00000 -0.00000 0.00001 0.00001 0.00710 D89 -2.95697 -0.00000 -0.00000 -0.00013 -0.00014 -2.95711 D90 0.18469 -0.00000 -0.00000 -0.00013 -0.00014 0.18455 D91 0.19279 -0.00000 -0.00000 -0.00016 -0.00017 0.19263 D92 -2.94873 -0.00000 -0.00000 -0.00016 -0.00016 -2.94890 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D96 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02109 -0.00000 -0.00000 -0.00001 -0.00001 0.02108 D103 0.00805 0.00000 -0.00000 -0.00001 -0.00001 0.00804 D104 -3.12057 -0.00000 -0.00000 -0.00001 -0.00001 -3.12059 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 0.00000 0.00000 0.00000 0.00000 3.13814 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 0.00000 0.00000 0.00001 0.00001 3.12437 D112 -0.01068 0.00000 0.00000 0.00001 0.00001 -0.01067 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000480 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-4.981800D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757936 -1.550491 2.613064 2 9 0 -3.555519 -0.924631 1.740328 3 9 0 -6.938730 -0.986838 -1.491401 4 8 0 -0.783487 0.306966 -1.221721 5 7 0 -2.204017 2.004665 0.784551 6 7 0 1.569255 -1.036855 0.238636 7 7 0 -1.994853 2.742629 -0.325232 8 7 0 -3.829875 3.466386 0.764876 9 7 0 8.696989 0.780093 -1.731252 10 6 0 -1.506703 -0.179435 -0.116618 11 6 0 -0.867542 -1.537763 0.291064 12 6 0 -1.387947 0.834093 1.047043 13 6 0 -2.976278 -0.397520 -0.489809 14 6 0 -0.783520 -2.491119 -0.903621 15 6 0 0.498779 -1.349390 0.899629 16 6 0 -3.934643 -0.764532 0.453095 17 6 0 -3.420288 -0.237445 -1.803060 18 6 0 2.669180 -0.932570 1.066589 19 6 0 -5.270056 -0.968675 0.152800 20 6 0 -4.752033 -0.433261 -2.158164 21 6 0 -3.306803 2.438635 1.413008 22 6 0 2.416309 -1.173608 2.389619 23 6 0 -5.651803 -0.795608 -1.169012 24 6 0 3.973977 -0.574145 0.479387 25 6 0 -2.993647 3.608084 -0.292529 26 6 0 5.158147 -0.666389 1.223076 27 6 0 4.034397 -0.132042 -0.848509 28 6 0 6.375426 -0.316939 0.660529 29 6 0 5.247226 0.218416 -1.422440 30 6 0 6.421099 0.127637 -0.666463 31 6 0 7.681773 0.489033 -1.256179 32 1 0 -1.519408 -1.969320 1.057781 33 1 0 -0.343648 1.144360 1.132052 34 1 0 -1.719116 0.407349 1.993642 35 1 0 -0.125286 -2.073290 -1.666059 36 1 0 -1.773610 -2.651066 -1.336473 37 1 0 -0.383512 -3.455323 -0.582988 38 1 0 -1.026647 1.241793 -1.341637 39 1 0 -2.695084 0.039564 -2.559114 40 1 0 -5.980291 -1.249300 0.920273 41 1 0 -5.093591 -0.310011 -3.178691 42 1 0 -3.674873 1.985594 2.323085 43 1 0 3.095618 -1.143274 3.228580 44 1 0 -3.115172 4.364870 -1.054106 45 1 0 5.135395 -1.024880 2.246362 46 1 0 3.117561 -0.064831 -1.422055 47 1 0 7.289611 -0.391524 1.238433 48 1 0 5.290906 0.562727 -2.449591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445139 0.000000 3 F 8.740881 4.679108 0.000000 4 O 4.531193 4.239661 6.295528 0.000000 5 N 4.975515 3.364646 6.045375 2.987510 0.000000 6 N 2.561244 5.341441 8.682243 3.077969 4.877135 7 N 5.885771 4.488988 6.301650 2.864185 1.349058 8 N 7.045059 4.506418 5.881068 4.817570 2.186420 9 N 9.345228 12.848421 15.737067 9.505940 11.254367 10 C 3.802571 2.863776 5.661170 1.407437 2.463462 11 C 2.834435 3.114726 6.351379 2.387176 3.818179 12 C 3.569800 2.876130 6.369511 2.406351 1.450900 13 C 4.990142 2.363657 4.129346 2.416678 2.826814 14 C 3.953219 4.138639 6.363565 2.816109 5.007975 15 C 1.744553 4.162275 7.820806 2.981249 4.309064 16 C 5.225274 1.351419 3.585390 3.725976 3.282283 17 C 6.219630 3.611940 3.610839 2.754461 3.633470 18 C 2.535008 6.261060 9.942745 4.323624 5.696924 19 C 6.536673 2.337054 2.342691 4.862702 4.317460 20 C 7.373776 4.107472 2.352161 4.144179 4.592978 21 C 5.820254 3.388297 5.775841 4.225273 1.341427 22 C 1.715276 6.012180 10.129855 5.047036 5.833102 23 C 7.480554 3.588218 1.340405 4.991888 4.852336 24 C 3.981048 7.642390 11.096913 5.128702 6.701566 25 C 7.009118 4.999371 6.173676 4.079900 2.086760 26 C 4.698464 8.732824 12.401834 6.498266 7.843997 27 C 4.972895 8.058356 11.025130 4.852218 6.793394 28 C 6.073733 10.007943 13.503566 7.428469 8.888873 29 C 6.290314 9.423268 12.245607 6.034702 7.973864 30 C 6.755947 10.316628 13.431589 7.228176 8.945462 31 C 8.189641 11.715556 14.696688 8.467288 10.207378 32 H 2.789376 2.388094 6.068991 3.304420 4.041770 33 H 3.266360 3.868700 7.410776 2.536717 2.078906 34 H 3.217547 2.282699 6.429125 3.350230 2.061176 35 H 4.400488 4.968842 6.901731 2.509240 5.191949 36 H 4.818592 3.952529 5.428824 3.121452 5.134182 37 H 3.891791 4.675877 7.063251 3.837027 5.915731 38 H 5.159578 4.537301 6.319964 0.973349 2.547322 39 H 6.418959 4.489456 4.494668 2.348260 3.909330 40 H 6.954132 2.580197 2.608383 5.832398 4.986678 41 H 8.326079 5.190392 2.590286 4.773614 5.423528 42 H 5.677832 2.970397 5.834245 4.872736 2.128584 43 H 2.451417 6.819115 11.090123 6.079131 6.630907 44 H 7.964960 5.998465 6.591782 4.683101 3.127528 45 H 4.424126 8.706211 12.639494 6.988174 8.073537 46 H 4.904814 7.434374 10.098707 3.923842 6.121365 47 H 6.774629 10.869818 14.500071 8.468480 9.801872 48 H 7.116459 9.900853 12.364597 6.202526 8.289314 6 7 8 9 10 6 N 0.000000 7 N 5.225449 0.000000 8 N 7.050299 2.253767 0.000000 9 N 7.614877 10.961019 13.052554 0.000000 10 C 3.212926 2.969893 4.412048 10.375118 0.000000 11 C 2.488301 4.469050 5.834502 10.047014 1.555566 12 C 3.591520 2.427753 3.601610 10.460774 1.547724 13 C 4.647715 3.294058 4.151221 11.798014 1.531824 14 C 2.992522 5.403146 6.896088 10.063094 2.546813 15 C 1.296344 4.946019 6.476658 8.869435 2.534465 16 C 5.514802 4.082739 4.243683 12.911831 2.561602 17 C 5.450057 3.618934 4.525530 12.160137 2.551325 18 C 1.380658 6.098972 7.853634 6.862624 4.405132 19 C 6.840190 4.972852 4.703033 14.201627 3.854649 20 C 6.787317 4.587806 4.960019 13.510392 3.842461 21 C 6.101977 2.198887 1.322857 12.519112 3.526245 22 C 2.315800 6.493511 7.948846 7.761796 4.760213 23 C 7.360934 5.157942 5.022343 14.445996 4.320770 24 C 2.460639 6.875706 8.792468 5.387740 5.527103 25 C 6.532815 1.321995 1.355530 12.113564 4.072744 26 C 3.739854 8.073665 9.903248 4.831540 6.815580 27 C 2.842093 6.699956 8.797640 4.832287 5.589427 28 C 4.878068 8.966284 10.884512 3.509096 7.921541 29 C 4.226387 7.747465 9.885718 3.508806 6.890501 30 C 5.071058 8.819459 10.875589 2.595988 7.952777 31 C 6.475005 9.979101 12.060985 1.158047 9.282971 32 H 3.328714 4.933684 5.913624 10.941333 2.140810 33 H 3.035637 2.721142 4.204807 9.490223 2.159700 34 H 3.997394 3.302535 3.914444 11.068380 2.200598 35 H 2.752005 5.337244 7.093760 9.272464 2.809941 36 H 4.032542 5.492131 6.787276 11.025523 2.769160 37 H 3.215175 6.409171 7.848835 10.085275 3.494353 38 H 3.798448 2.054997 4.152626 9.742385 1.936753 39 H 5.212550 3.575907 4.907114 11.446095 2.725068 40 H 7.583232 5.776720 5.185183 15.052295 4.715161 41 H 7.523294 5.202213 5.604451 13.909116 4.717956 42 H 6.401641 3.226322 2.155176 13.074933 3.916690 43 H 3.358701 7.324118 8.676477 7.724936 5.770675 44 H 7.265926 2.101913 2.150993 12.362699 4.910882 45 H 4.092488 8.464494 10.136189 5.635982 7.100416 46 H 2.469812 5.934781 8.094383 5.651506 4.806361 47 H 5.842817 9.923166 11.779249 3.488901 8.902600 48 H 4.861678 7.896022 10.097162 3.487788 7.225030 11 12 13 14 15 11 C 0.000000 12 C 2.543231 0.000000 13 C 2.521247 2.530135 0.000000 14 C 1.530759 3.902238 3.059835 0.000000 15 C 1.507538 2.889475 3.861686 2.489889 0.000000 16 C 3.167214 3.064969 1.393638 3.840750 4.494072 17 C 3.548619 3.660832 1.395492 3.583376 4.888766 18 C 3.670981 4.425128 5.880464 4.269888 2.216361 19 C 4.441296 4.372690 2.449608 4.854160 5.829422 20 C 4.723125 4.816286 2.436799 4.643033 6.144951 21 C 4.797967 2.527942 3.431288 6.003016 5.393992 22 C 3.914105 4.506189 6.162258 4.777046 2.434726 23 C 5.056853 5.074179 2.788946 5.161915 6.512727 24 C 4.940074 5.572755 7.019728 5.312370 3.585332 25 C 5.598271 3.473866 4.010497 6.516009 6.180196 26 C 6.159291 6.718168 8.317159 6.569314 4.720256 27 C 5.225293 5.824805 7.024864 5.364755 4.127773 28 C 7.354420 7.857749 9.422534 7.643567 5.971440 29 C 6.588676 7.106541 8.299108 6.631790 5.513417 30 C 7.537553 8.025981 9.413697 7.669462 6.301437 31 C 8.921472 9.363959 10.722284 8.981469 7.721574 32 H 1.095001 2.806514 2.643494 2.158913 2.117170 33 H 2.859284 1.092727 3.455223 4.189769 2.642441 34 H 2.721656 1.089878 2.897551 4.203641 3.033490 35 H 2.160571 4.172303 3.509975 1.090488 2.737927 36 H 2.170088 4.239837 2.691045 1.092347 3.443583 37 H 2.162242 4.697338 4.010147 1.092017 2.722415 38 H 3.227531 2.450010 2.685893 3.766378 3.750257 39 H 3.735155 3.917174 2.133573 3.577582 4.908447 40 H 5.159391 5.044424 3.426069 5.645807 6.479876 41 H 5.604112 5.735643 3.423559 5.339466 6.999115 42 H 4.942090 2.860816 3.752285 6.229969 5.528808 43 H 4.948864 5.363901 7.158945 5.825760 3.494291 44 H 6.457739 4.456963 4.797717 7.243193 7.037790 45 H 6.334153 6.888261 8.583674 6.863367 4.839132 46 H 4.580977 5.215756 6.173705 4.623210 3.728045 47 H 8.291593 8.765773 10.410348 8.612324 6.866417 48 H 7.060435 7.543684 8.550390 6.972421 6.151255 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634387 6.767548 0.000000 19 C 1.383901 2.789576 7.991732 0.000000 20 C 2.756182 1.392117 8.106957 2.428080 0.000000 21 C 3.402336 4.185376 6.870036 4.129437 4.805179 22 C 6.652222 7.247125 1.368376 8.007844 8.521478 23 C 2.362379 2.386048 8.617159 1.386676 1.385389 24 C 7.910954 7.745843 1.475048 9.258210 9.117005 25 C 4.534445 4.153531 7.384602 5.130992 4.785916 26 C 9.125860 9.106648 2.508046 10.487339 10.473720 27 C 8.099371 7.516289 2.484403 9.395500 8.888604 28 C 10.321864 10.101069 3.778907 11.674750 11.479499 29 C 9.422872 8.687834 3.763822 10.700644 10.047445 30 C 10.454222 9.913527 4.266661 11.770989 11.286215 31 C 11.808224 11.139237 5.704586 13.109540 12.500550 32 H 2.765957 3.846706 4.314997 3.985930 4.811615 33 H 4.123116 4.471015 3.659926 5.449160 5.722610 34 H 2.941963 4.210070 4.681021 4.229813 5.209866 35 H 4.551358 3.774405 4.071566 5.567503 4.933422 36 H 3.381069 2.958855 5.335383 4.156142 3.803267 37 H 4.574315 4.589697 4.290025 5.532008 5.540579 38 H 3.962681 2.851416 4.917982 5.012588 4.165456 39 H 3.355067 1.083638 6.547220 3.873178 2.148340 40 H 2.153586 3.872210 8.656505 1.082680 3.413401 41 H 3.839222 2.167388 8.869645 3.400561 1.083203 42 H 3.335796 4.693803 7.095172 3.997805 5.205067 43 H 7.567782 8.282207 2.213696 8.914898 9.544986 44 H 5.408692 4.672829 8.125204 5.877657 5.188480 45 H 9.249279 9.498293 2.735434 10.614121 10.840254 46 H 7.330712 6.551215 2.673455 8.581912 7.912529 47 H 11.257875 11.134467 4.655174 12.619705 12.511587 48 H 9.762067 8.771726 4.633884 10.984151 10.096413 21 22 23 24 25 21 C 0.000000 22 C 6.837842 0.000000 23 C 4.756698 8.826164 0.000000 24 C 7.934623 2.536665 9.768413 0.000000 25 C 2.091538 7.702345 5.217903 8.163006 0.000000 26 C 9.018460 3.022543 11.072208 1.401371 9.328447 27 C 8.100374 3.766768 9.714191 1.400862 7.980668 28 C 10.094799 4.404343 12.174998 2.421967 10.202629 29 C 9.281193 4.948092 10.949031 2.422038 8.982123 30 C 10.212589 5.203000 12.118576 2.791751 10.044440 31 C 11.474943 6.616746 13.395602 4.229692 11.163409 32 H 4.769804 4.230464 4.838687 5.697221 5.924875 33 H 3.245669 3.817305 6.102038 4.692666 3.888683 34 H 2.642727 4.444994 5.188016 5.972236 4.134695 35 H 6.321406 4.870078 5.694024 4.863572 6.510921 36 H 5.984595 5.798453 4.302459 6.375398 6.461832 37 H 6.875199 4.677779 5.930632 5.330810 7.535840 38 H 3.770890 5.622311 5.056962 5.623166 3.251007 39 H 4.680544 7.217208 3.372252 7.354284 4.238028 40 H 4.581614 8.524529 2.163065 9.986874 5.829674 41 H 5.641929 9.388849 2.141546 9.781211 5.300110 42 H 1.081185 6.862032 4.882425 8.273837 3.152456 43 H 7.557603 1.079924 9.796788 2.941680 8.488389 44 H 3.135882 8.551682 5.751368 8.775050 1.080506 45 H 9.163030 2.726916 11.317287 2.162002 9.694929 46 H 7.455023 4.031128 8.803397 2.146702 7.218933 47 H 10.969242 5.068131 13.169634 3.406308 11.139394 48 H 9.610375 5.890341 11.100803 3.406714 9.086305 26 27 28 29 30 26 C 0.000000 27 C 2.416569 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790981 1.386785 2.428622 0.000000 30 C 2.407464 2.407679 1.400229 1.399186 0.000000 31 C 3.721612 3.722269 2.455587 2.455178 1.437941 32 H 6.805490 6.152584 8.075678 7.531602 8.391776 33 H 5.792827 4.971831 6.892292 6.216162 7.073202 34 H 7.003102 6.439851 8.235496 7.761136 8.568401 35 H 6.183942 4.662595 7.124397 5.845952 6.978426 36 H 7.651110 6.349530 8.708785 7.585081 8.678902 37 H 6.461424 5.534674 7.555066 6.775415 7.690728 38 H 6.962082 5.267330 7.824896 6.357303 7.560828 39 H 8.745088 6.945612 9.631580 8.025229 9.310997 40 H 11.157790 10.230876 12.393566 11.562855 12.578082 41 H 11.162468 9.422398 12.094544 10.502197 11.793681 42 H 9.287910 8.600944 10.443862 9.836449 10.691962 43 H 2.916074 4.304247 4.246746 5.302415 5.276873 44 H 9.947207 8.448718 10.720576 9.341223 10.442455 45 H 1.084503 3.404054 2.133945 3.875358 3.386130 46 H 3.394493 1.083541 3.874842 2.148418 3.394308 47 H 2.149169 3.875445 1.084099 3.409342 2.156958 48 H 3.875156 2.150578 3.409229 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801003 0.000000 33 H 8.398839 3.329104 0.000000 34 H 9.947097 2.562084 1.782536 0.000000 35 H 8.227009 3.061649 4.269705 4.699711 0.000000 36 H 9.963480 2.502369 4.748017 4.521785 1.777476 37 H 9.003330 2.488090 4.909178 4.831470 1.774750 38 H 8.741312 4.038721 2.568096 3.507121 3.450721 39 H 10.467991 4.301134 4.513815 4.670692 3.444642 40 H 13.943125 4.520709 6.127495 4.696192 6.453616 41 H 12.943897 5.785827 6.577207 6.217292 5.484639 42 H 12.001010 4.678500 3.636385 2.534635 6.707263 43 H 6.618936 5.166545 4.632197 5.206839 5.932676 44 H 11.473316 6.865020 4.778317 5.186493 7.124873 45 H 4.587349 6.825767 5.997266 7.007102 6.639350 46 H 4.600687 5.592687 4.468285 5.939982 3.822238 47 H 2.674371 8.951028 7.786970 9.075556 8.139110 48 H 2.673183 8.068043 6.701840 8.301017 6.074343 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963878 4.801257 0.000000 39 H 3.095716 4.632782 2.389830 0.000000 40 H 4.975341 6.200828 5.988353 4.955793 0.000000 41 H 4.460559 6.230209 4.724711 2.501782 4.297675 42 H 6.205303 6.991559 4.582197 5.346296 4.212763 43 H 6.842698 5.654907 6.600643 8.272166 9.365449 44 H 7.148628 8.296948 3.768053 4.598891 6.604997 45 H 7.950819 6.661127 7.482132 9.248894 11.196756 46 H 5.533487 4.945399 4.346055 5.923735 9.468916 47 H 9.689047 8.460571 8.859155 10.691180 13.301402 48 H 7.840592 7.199164 6.449819 8.003858 11.902912 41 42 43 44 45 41 H 0.000000 42 H 6.127977 0.000000 43 H 10.431232 7.513274 0.000000 44 H 5.502956 4.168889 9.341036 0.000000 45 H 11.600620 9.310728 2.267037 10.392995 0.000000 46 H 8.400530 8.022934 4.774088 7.655364 4.295419 47 H 13.147674 11.271516 4.702700 11.667842 2.461241 48 H 10.446580 10.256129 6.322290 9.330907 4.959501 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484571 4.301969 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894040 0.0617379 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6512485886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2821 2482. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242650 A.U. after 5 cycles NFock= 5 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 0.000001769 -0.000003965 -0.000002106 2 9 0.000000287 -0.000002494 0.000000083 3 9 0.000001024 0.000001371 0.000001176 4 8 -0.000001204 0.000001778 0.000001609 5 7 0.000003601 -0.000001320 0.000003735 6 7 0.000001764 -0.000000053 -0.000003169 7 7 -0.000001443 -0.000001326 0.000003472 8 7 -0.000002625 -0.000002973 0.000003124 9 7 0.000000513 0.000003207 -0.000001739 10 6 -0.000000847 0.000000255 -0.000000295 11 6 0.000000063 -0.000001808 -0.000002228 12 6 -0.000001688 -0.000001247 0.000001934 13 6 0.000001800 0.000001110 -0.000000382 14 6 0.000000107 0.000001197 -0.000002907 15 6 -0.000001157 -0.000001329 0.000000704 16 6 -0.000002259 -0.000001126 -0.000000157 17 6 -0.000000047 0.000001876 0.000001040 18 6 -0.000000427 -0.000001955 -0.000002383 19 6 0.000002630 -0.000000706 0.000002665 20 6 -0.000000573 0.000002307 0.000001399 21 6 -0.000000647 -0.000001510 0.000004439 22 6 0.000000474 -0.000001904 -0.000001857 23 6 -0.000002166 0.000001066 -0.000001822 24 6 0.000000255 -0.000000002 -0.000001503 25 6 0.000000910 0.000003054 0.000007116 26 6 0.000000390 -0.000001427 -0.000001392 27 6 -0.000000171 0.000001169 -0.000001015 28 6 0.000000996 -0.000000428 -0.000001290 29 6 -0.000000555 0.000002355 -0.000001500 30 6 -0.000000268 0.000001564 -0.000001941 31 6 -0.000001722 0.000001300 -0.000000054 32 1 0.000000857 -0.000001110 -0.000002449 33 1 0.000000175 -0.000001578 0.000000750 34 1 0.000001248 -0.000002024 0.000001207 35 1 -0.000000193 0.000002039 -0.000002376 36 1 0.000000045 0.000001576 -0.000002526 37 1 0.000000095 0.000000743 -0.000003767 38 1 -0.000000771 0.000001056 0.000001871 39 1 -0.000000584 0.000002954 0.000000591 40 1 -0.000000257 -0.000001571 -0.000000428 41 1 -0.000000809 0.000003435 0.000000887 42 1 0.000001230 -0.000002829 0.000003685 43 1 0.000000661 -0.000003725 -0.000001896 44 1 -0.000000367 0.000000871 0.000005926 45 1 0.000000606 -0.000002189 -0.000002799 46 1 -0.000000411 0.000001928 -0.000000597 47 1 0.000000261 -0.000000918 -0.000002441 48 1 -0.000000570 0.000003306 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007116 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001834 RMS 0.000000483 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= -4.15D-10 DEPred=-4.98D-10 R= 8.32D-01 Trust test= 8.32D-01 RLast= 3.59D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00092 0.00265 0.00445 0.00518 0.00738 Eigenvalues --- 0.00837 0.00938 0.01343 0.01351 0.01512 Eigenvalues --- 0.01554 0.01796 0.01814 0.02059 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02179 0.02183 Eigenvalues --- 0.02187 0.02197 0.02204 0.02209 0.02214 Eigenvalues --- 0.02237 0.02256 0.02273 0.02281 0.02296 Eigenvalues --- 0.02436 0.02501 0.02557 0.02797 0.03964 Eigenvalues --- 0.04584 0.04882 0.05206 0.05457 0.05646 Eigenvalues --- 0.05713 0.05795 0.05832 0.06699 0.07141 Eigenvalues --- 0.07597 0.08160 0.08468 0.09249 0.12524 Eigenvalues --- 0.14800 0.15500 0.15938 0.15982 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16015 Eigenvalues --- 0.16020 0.16056 0.16174 0.16544 0.17101 Eigenvalues --- 0.17402 0.19336 0.20346 0.21791 0.22032 Eigenvalues --- 0.22522 0.22746 0.23423 0.23942 0.24094 Eigenvalues --- 0.24295 0.24611 0.24871 0.24945 0.25027 Eigenvalues --- 0.25239 0.25314 0.25983 0.26159 0.27485 Eigenvalues --- 0.28285 0.28609 0.29406 0.30720 0.31537 Eigenvalues --- 0.32494 0.33029 0.33953 0.34055 0.34519 Eigenvalues --- 0.34569 0.34596 0.34843 0.34906 0.35166 Eigenvalues --- 0.35470 0.35480 0.35531 0.35563 0.35624 Eigenvalues --- 0.35706 0.35860 0.35972 0.36154 0.36464 Eigenvalues --- 0.37071 0.39879 0.40014 0.41906 0.42650 Eigenvalues --- 0.43031 0.43775 0.44302 0.45803 0.46236 Eigenvalues --- 0.46724 0.46908 0.47277 0.47549 0.47600 Eigenvalues --- 0.48080 0.49288 0.49597 0.50769 0.52714 Eigenvalues --- 0.53222 0.53867 0.55167 0.56812 0.61150 Eigenvalues --- 0.64210 0.66036 1.30469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.54899265D-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= 9.24271877D-04 Quartic linear search produced a step of -0.13552. Iteration 1 RMS(Cart)= 0.00003023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 -0.00000 0.00000 -0.00001 -0.00001 3.29672 R2 3.24140 -0.00000 -0.00000 0.00000 0.00000 3.24140 R3 2.55381 0.00000 0.00000 -0.00000 -0.00000 2.55381 R4 2.53300 -0.00000 -0.00000 -0.00000 -0.00000 2.53300 R5 2.65967 -0.00000 -0.00000 0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 0.00000 0.00000 0.00000 0.00000 2.53493 R10 2.44974 0.00000 -0.00000 0.00000 0.00000 2.44974 R11 2.60906 -0.00000 0.00000 -0.00001 -0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49984 0.00000 -0.00000 0.00000 0.00000 2.49984 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93959 0.00000 0.00000 0.00000 0.00000 2.93960 R17 2.92477 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84884 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00001 0.00000 2.63360 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 -0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 0.00000 -0.00000 0.00000 0.00000 2.64821 R41 2.64725 -0.00000 -0.00000 0.00000 0.00000 2.64725 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64605 0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71731 -0.00000 0.00000 -0.00000 -0.00000 2.71731 A1 1.56115 0.00000 -0.00000 0.00000 0.00000 1.56115 A2 1.87578 -0.00000 -0.00000 -0.00000 -0.00000 1.87578 A3 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 -0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00001 -0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92931 -0.00000 0.00000 -0.00001 -0.00001 1.92930 A12 1.92117 0.00000 0.00000 0.00001 0.00001 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 0.00000 1.91105 A14 1.92838 0.00000 0.00000 0.00000 0.00000 1.92838 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94882 0.00000 -0.00000 0.00000 0.00000 1.94882 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A19 1.91101 0.00000 -0.00000 0.00000 0.00000 1.91102 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A22 1.89919 0.00000 -0.00000 0.00000 0.00000 1.89919 A23 1.87772 0.00000 -0.00000 0.00000 0.00000 1.87772 A24 1.89416 -0.00000 -0.00000 -0.00001 -0.00001 1.89415 A25 1.95335 0.00000 0.00000 0.00000 0.00000 1.95335 A26 1.91134 -0.00000 -0.00000 0.00000 0.00000 1.91134 A27 2.13221 0.00000 0.00000 -0.00000 -0.00000 2.13221 A28 2.11552 -0.00000 -0.00000 -0.00000 -0.00000 2.11552 A29 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91789 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91862 A33 1.90303 0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 -0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 -0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 -0.00000 0.00001 0.00001 2.11381 A38 2.18060 -0.00000 0.00000 -0.00001 -0.00001 2.18059 A39 2.07456 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-0.00000 1.92124 A58 2.10963 -0.00000 -0.00000 0.00000 0.00000 2.10963 A59 2.25227 0.00000 -0.00000 0.00000 0.00000 2.25227 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 -0.00000 0.00000 0.00000 2.08191 A62 2.13464 -0.00000 -0.00000 0.00000 0.00000 2.13464 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08540 A65 2.07987 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 0.00000 0.00000 2.00088 A67 2.12476 -0.00000 0.00000 -0.00001 -0.00001 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07697 -0.00000 -0.00000 0.00000 -0.00000 2.07697 A74 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A75 2.08683 -0.00000 -0.00000 0.00000 -0.00000 2.08683 A76 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D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 -0.00000 0.00000 0.00000 3.13411 D120 -0.00436 0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 0.00000 -0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.725505D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757953 -1.550515 2.613065 2 9 0 -3.555531 -0.924611 1.740334 3 9 0 -6.938718 -0.986810 -1.491417 4 8 0 -0.783485 0.306985 -1.221703 5 7 0 -2.204025 2.004668 0.784569 6 7 0 1.569261 -1.036857 0.238641 7 7 0 -1.994866 2.742636 -0.325212 8 7 0 -3.829952 3.466313 0.764846 9 7 0 8.696990 0.780085 -1.731269 10 6 0 -1.506698 -0.179424 -0.116602 11 6 0 -0.867538 -1.537755 0.291073 12 6 0 -1.387944 0.834105 1.047060 13 6 0 -2.976273 -0.397505 -0.489802 14 6 0 -0.783512 -2.491106 -0.903619 15 6 0 0.498785 -1.349390 0.899639 16 6 0 -3.934646 -0.764513 0.453099 17 6 0 -3.420273 -0.237425 -1.803054 18 6 0 2.669188 -0.932578 1.066587 19 6 0 -5.270056 -0.968652 0.152794 20 6 0 -4.752018 -0.433237 -2.158167 21 6 0 -3.306844 2.438593 1.413000 22 6 0 2.416325 -1.173623 2.389619 23 6 0 -5.651793 -0.795583 -1.169022 24 6 0 3.973984 -0.574154 0.479383 25 6 0 -2.993692 3.608057 -0.292525 26 6 0 5.158152 -0.666367 1.223081 27 6 0 4.034406 -0.132082 -0.848524 28 6 0 6.375429 -0.316920 0.660531 29 6 0 5.247234 0.218374 -1.422458 30 6 0 6.421104 0.127625 -0.666473 31 6 0 7.681777 0.489021 -1.256191 32 1 0 -1.519403 -1.969317 1.057787 33 1 0 -0.343647 1.144379 1.132056 34 1 0 -1.719100 0.407361 1.993663 35 1 0 -0.125262 -2.073278 -1.666044 36 1 0 -1.773598 -2.651036 -1.336485 37 1 0 -0.383521 -3.455316 -0.582985 38 1 0 -1.026659 1.241809 -1.341619 39 1 0 -2.695062 0.039583 -2.559101 40 1 0 -5.980300 -1.249274 0.920259 41 1 0 -5.093568 -0.309984 -3.178697 42 1 0 -3.674918 1.985542 2.323070 43 1 0 3.095638 -1.143296 3.228576 44 1 0 -3.115229 4.364835 -1.054109 45 1 0 5.135398 -1.024831 2.246375 46 1 0 3.117572 -0.064894 -1.422075 47 1 0 7.289613 -0.391480 1.238440 48 1 0 5.290916 0.562661 -2.449617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445172 0.000000 3 F 8.740897 4.679107 0.000000 4 O 4.531202 4.239661 6.295517 0.000000 5 N 4.975544 3.364629 6.045360 2.987505 0.000000 6 N 2.561242 5.341458 8.682241 3.077975 4.877150 7 N 5.885799 4.488970 6.301624 2.864182 1.349058 8 N 7.045094 4.506339 5.880939 4.817540 2.186421 9 N 9.345226 12.848435 15.737052 9.505940 11.254384 10 C 3.802581 2.863779 5.661168 1.407437 2.463459 11 C 2.834437 3.114741 6.351381 2.387179 3.818179 12 C 3.569827 2.876133 6.369512 2.406348 1.450898 13 C 4.990157 2.363659 4.129344 2.416672 2.826804 14 C 3.953213 4.138657 6.363566 2.816112 5.007975 15 C 1.744548 4.162293 7.820810 2.981257 4.309075 16 C 5.225298 1.351419 3.585389 3.725974 3.282268 17 C 6.219637 3.611941 3.610839 2.754450 3.633460 18 C 2.535007 6.261079 9.942745 4.323626 5.696942 19 C 6.536695 2.337053 2.342690 4.862695 4.317443 20 C 7.373788 4.107474 2.352160 4.144170 4.592967 21 C 5.820285 3.388235 5.775771 4.225252 1.341427 22 C 1.715277 6.012208 10.129866 5.047043 5.833125 23 C 7.480572 3.588220 1.340404 4.991878 4.852322 24 C 3.981048 7.642409 11.096910 5.128706 6.701586 25 C 7.009149 4.999326 6.173603 4.079885 2.086759 26 C 4.698460 8.732841 12.401833 6.498265 7.844002 27 C 4.972896 8.058376 11.025122 4.852228 6.793431 28 C 6.073729 10.007958 13.503561 7.428467 8.888880 29 C 6.290315 9.423287 12.245598 6.034711 7.973899 30 C 6.755946 10.316645 13.431581 7.228179 8.945483 31 C 8.189640 11.715571 14.696676 8.467290 10.207398 32 H 2.789380 2.388115 6.068998 3.304421 4.041770 33 H 3.266400 3.868711 7.410772 2.536704 2.078906 34 H 3.217566 2.282718 6.429145 3.350229 2.061176 35 H 4.400469 4.968862 6.901745 2.509252 5.191955 36 H 4.818593 3.952549 5.428823 3.121440 5.134171 37 H 3.891782 4.675888 7.063242 3.837035 5.915730 38 H 5.159597 4.537290 6.319939 0.973349 2.547316 39 H 6.418958 4.489456 4.494669 2.348246 3.909322 40 H 6.954164 2.580201 2.608377 5.832394 4.986663 41 H 8.326087 5.190394 2.590287 4.773603 5.423519 42 H 5.677864 2.970323 5.834173 4.872715 2.128585 43 H 2.451419 6.819145 11.090137 6.079137 6.630933 44 H 7.964990 5.998417 6.591693 4.683082 3.127526 45 H 4.424119 8.706226 12.639495 6.988168 8.073529 46 H 4.904817 7.434396 10.098698 3.923862 6.121418 47 H 6.774625 10.869833 14.500067 8.468476 9.801871 48 H 7.116461 9.900873 12.364585 6.202539 8.289359 6 7 8 9 10 6 N 0.000000 7 N 5.225467 0.000000 8 N 7.050315 2.253769 0.000000 9 N 7.614877 10.961040 13.052612 0.000000 10 C 3.212929 2.969892 4.412013 10.375117 0.000000 11 C 2.488299 4.469052 5.834471 10.047011 1.555567 12 C 3.591532 2.427751 3.601606 10.460780 1.547725 13 C 4.647718 3.294045 4.151144 11.798009 1.531825 14 C 2.992513 5.403146 6.896043 10.063082 2.546815 15 C 1.296346 4.946032 6.476660 8.869436 2.534469 16 C 5.514812 4.082720 4.243588 12.911834 2.561604 17 C 5.450051 3.618917 4.525442 12.160120 2.551323 18 C 1.380655 6.098992 7.853668 6.862624 4.405134 19 C 6.840195 4.972827 4.702916 14.201624 3.854648 20 C 6.787312 4.587786 4.959910 13.510374 3.842461 21 C 6.101989 2.198888 1.322858 12.519149 3.526219 22 C 2.315800 6.493535 7.948891 7.761794 4.760220 23 C 7.360934 5.157918 5.022221 14.445983 4.320770 24 C 2.460640 6.875729 8.792513 5.387739 5.527106 25 C 6.532833 1.321997 1.355528 12.113606 4.072728 26 C 3.739857 8.073673 9.903285 4.831540 6.815578 27 C 2.842092 6.699999 8.797701 4.832285 5.589435 28 C 4.878069 8.966294 10.884555 3.509098 7.921539 29 C 4.226387 7.747507 9.885784 3.508803 6.890509 30 C 5.071058 8.819484 10.875646 2.595988 7.952779 31 C 6.475004 9.979125 12.061044 1.158048 9.282972 32 H 3.328712 4.933685 5.913587 10.941331 2.140810 33 H 3.035655 2.721136 4.204824 9.490229 2.159697 34 H 3.997398 3.302535 3.914444 11.068377 2.200603 35 H 2.751981 5.337253 7.093731 9.272436 2.809950 36 H 4.032530 5.492116 6.787204 11.025501 2.769154 37 H 3.215177 6.409172 7.848788 10.085279 3.494354 38 H 3.798465 2.054992 4.152598 9.742400 1.936751 39 H 5.212536 3.575895 4.907043 11.446069 2.725063 40 H 7.583244 5.776696 5.185066 15.052300 4.715164 41 H 7.523286 5.202194 5.604344 13.909090 4.717955 42 H 6.401652 3.226323 2.155175 13.074971 3.916663 43 H 3.358701 7.324146 8.676535 7.724933 5.770682 44 H 7.265943 2.101912 2.150993 12.362746 4.910863 45 H 4.092491 8.464487 10.136213 5.635984 7.100410 46 H 2.469809 5.934843 8.094451 5.651504 4.806376 47 H 5.842820 9.923168 11.779287 3.488903 8.902596 48 H 4.861677 7.896076 10.097238 3.487784 7.225040 11 12 13 14 15 11 C 0.000000 12 C 2.543238 0.000000 13 C 2.521250 2.530137 0.000000 14 C 1.530760 3.902244 3.059838 0.000000 15 C 1.507539 2.889486 3.861692 2.489888 0.000000 16 C 3.167224 3.064973 1.393641 3.840761 4.494084 17 C 3.548617 3.660831 1.395490 3.583374 4.888766 18 C 3.670979 4.425140 5.880466 4.269878 2.216360 19 C 4.441302 4.372692 2.449607 4.854168 5.829431 20 C 4.723126 4.816288 2.436799 4.643032 6.144953 21 C 4.797946 2.527938 3.431237 6.002987 5.393994 22 C 3.914108 4.506207 6.162267 4.777042 2.434726 23 C 5.056857 5.074181 2.788945 5.161918 6.512732 24 C 4.940073 5.572767 7.019730 5.312360 3.585333 25 C 5.598259 3.473863 4.010455 6.515990 6.180205 26 C 6.159293 6.718168 8.317159 6.569315 4.720258 27 C 5.225289 5.824829 7.024867 5.364733 4.127775 28 C 7.354421 7.857750 9.422531 7.643565 5.971441 29 C 6.588673 7.106563 8.299110 6.631770 5.513419 30 C 7.537551 8.025992 9.413696 7.669451 6.301439 31 C 8.921470 9.363968 10.722281 8.981458 7.721576 32 H 1.095000 2.806523 2.643500 2.158915 2.117169 33 H 2.859293 1.092727 3.455221 4.189774 2.642460 34 H 2.721663 1.089877 2.897567 4.203651 3.033493 35 H 2.160570 4.172310 3.509989 1.090488 2.737915 36 H 2.170088 4.239838 2.691041 1.092347 3.443582 37 H 2.162242 4.697344 4.010144 1.092016 2.722419 38 H 3.227534 2.450007 2.685877 3.766379 3.750270 39 H 3.735148 3.917169 2.133571 3.577573 4.908440 40 H 5.159403 5.044431 3.426070 5.645820 6.479892 41 H 5.604111 5.735644 3.423559 5.339462 6.999115 42 H 4.942066 2.860814 3.752234 6.229937 5.528808 43 H 4.948867 5.363920 7.158956 5.825756 3.494291 44 H 6.457724 4.456958 4.797669 7.243167 7.037798 45 H 6.334156 6.888251 8.583671 6.863375 4.839134 46 H 4.580971 5.215793 6.173711 4.623176 3.728046 47 H 8.291596 8.765768 10.410345 8.612328 6.866420 48 H 7.060430 7.543713 8.550392 6.972394 6.151257 16 17 18 19 20 16 C 0.000000 17 C 2.373316 0.000000 18 C 6.634397 6.767540 0.000000 19 C 1.383899 2.789576 7.991740 0.000000 20 C 2.756184 1.392118 8.106952 2.428081 0.000000 21 C 3.402269 4.185325 6.870062 4.129363 4.805119 22 C 6.652241 7.247127 1.368377 8.007862 8.521483 23 C 2.362380 2.386047 8.617160 1.386678 1.385387 24 C 7.910964 7.745834 1.475050 9.258216 9.116997 25 C 4.534393 4.153481 7.384630 5.130927 4.785853 26 C 9.125869 9.106638 2.508048 10.487345 10.473713 27 C 8.099381 7.516279 2.484405 9.395504 8.888594 28 C 10.321871 10.101057 3.778908 11.674754 11.479489 29 C 9.422882 8.687824 3.763823 10.700647 10.047433 30 C 10.454229 9.913515 4.266662 11.770991 11.286203 31 C 11.808230 11.139223 5.704586 13.109539 12.500535 32 H 2.765971 3.846708 4.314997 3.985942 4.811621 33 H 4.123121 4.471004 3.659947 5.449161 5.722602 34 H 2.941984 4.210083 4.681023 4.229834 5.209884 35 H 4.551377 3.774416 4.071538 5.567519 4.933435 36 H 3.381080 2.958842 5.335372 4.156150 3.803259 37 H 4.574317 4.589689 4.290026 5.532006 5.540570 38 H 3.962667 2.851393 4.917997 5.012567 4.165433 39 H 3.355069 1.083638 6.547204 3.873178 2.148342 40 H 2.153586 3.872210 8.656520 1.082681 3.413400 41 H 3.839224 2.167389 8.869636 3.400563 1.083203 42 H 3.335724 4.693754 7.095199 3.997727 5.205009 43 H 7.567803 8.282210 2.213698 8.914918 9.544993 44 H 5.408635 4.672769 8.125233 5.877583 5.188403 45 H 9.249286 9.498283 2.735435 10.614128 10.840248 46 H 7.330724 6.551208 2.673455 8.581916 7.912519 47 H 11.257882 11.134454 4.655175 12.619708 12.511577 48 H 9.762076 8.771715 4.633885 10.984151 10.096399 21 22 23 24 25 21 C 0.000000 22 C 6.837877 0.000000 23 C 4.756629 8.826176 0.000000 24 C 7.934655 2.536664 9.768412 0.000000 25 C 2.091537 7.702380 5.217834 8.163042 0.000000 26 C 9.018482 3.022538 11.072207 1.401372 9.328469 27 C 8.100421 3.766771 9.714186 1.400863 7.980723 28 C 10.094824 4.404338 12.174993 2.421966 10.202656 29 C 9.281242 4.948094 10.949024 2.422037 8.982180 30 C 10.212627 5.202999 12.118569 2.791751 10.044483 31 C 11.474982 6.616744 13.395593 4.229691 11.163453 32 H 4.769779 4.230469 4.838696 5.697222 5.924860 33 H 3.245683 3.817335 6.102035 4.692683 3.888686 34 H 2.642727 4.445001 5.188037 5.972238 4.134694 35 H 6.321388 4.870056 5.694039 4.863543 6.510915 36 H 5.984550 5.798453 4.302459 6.375384 6.461790 37 H 6.875168 4.677781 5.930625 5.330813 7.535821 38 H 3.770870 5.622329 5.056938 5.623184 3.250992 39 H 4.680503 7.217200 3.372252 7.354266 4.237989 40 H 4.581542 8.524556 2.163064 9.986888 5.829609 41 H 5.641874 9.388850 2.141545 9.781198 5.300049 42 H 1.081185 6.862069 4.882356 8.273870 3.152453 43 H 7.557647 1.079924 9.796802 2.941679 8.488431 44 H 3.135881 8.551717 5.751285 8.775087 1.080506 45 H 9.163039 2.726906 11.317287 2.162002 9.694936 46 H 7.455080 4.031134 8.803392 2.146702 7.219003 47 H 10.969261 5.068126 13.169631 3.406308 11.139413 48 H 9.610432 5.890344 11.100794 3.406714 9.086375 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385763 2.791380 0.000000 29 C 2.790981 1.386785 2.428623 0.000000 30 C 2.407464 2.407679 1.400230 1.399185 0.000000 31 C 3.721612 3.722268 2.455587 2.455177 1.437940 32 H 6.805494 6.152581 8.075680 7.531599 8.391775 33 H 5.792830 4.971860 6.892294 6.216186 7.073213 34 H 7.003092 6.439865 8.235486 7.761148 8.568401 35 H 6.183923 4.662555 7.124376 5.845915 6.978397 36 H 7.651108 6.349500 8.708778 7.585051 8.678884 37 H 6.461443 5.534661 7.555082 6.775405 7.690732 38 H 6.962091 5.267361 7.824906 6.357333 7.560847 39 H 8.745069 6.945594 9.631559 8.025210 9.310976 40 H 11.157804 10.230887 12.393579 11.562865 12.578092 41 H 11.162456 9.422381 12.094528 10.502177 11.793661 42 H 9.287934 8.600989 10.443890 9.836496 10.692001 43 H 2.916065 4.304252 4.246738 5.302417 5.276871 44 H 9.947232 8.448775 10.720607 9.341285 10.442502 45 H 1.084503 3.404055 2.133944 3.875359 3.386130 46 H 3.394494 1.083540 3.874842 2.148419 3.394308 47 H 2.149168 3.875446 1.084099 3.409342 2.156959 48 H 3.875157 2.150577 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801002 0.000000 33 H 8.398848 3.329118 0.000000 34 H 9.947096 2.562097 1.782536 0.000000 35 H 8.226981 3.061648 4.269704 4.699717 0.000000 36 H 9.963460 2.502377 4.748014 4.521797 1.777477 37 H 9.003334 2.488083 4.909190 4.831476 1.774751 38 H 8.741330 4.038721 2.568085 3.507119 3.450734 39 H 10.467968 4.301131 4.513797 4.670698 3.444648 40 H 13.943133 4.520727 6.127503 4.696218 6.453635 41 H 12.943874 5.785830 6.577197 6.217309 5.484650 42 H 12.001050 4.678471 3.636404 2.534637 6.707242 43 H 6.618932 5.166551 4.632228 5.206847 5.932653 44 H 11.473365 6.865001 4.778317 5.186491 7.124862 45 H 4.587348 6.825773 5.997259 7.007081 6.639338 46 H 4.600686 5.592681 4.468329 5.940008 3.822185 47 H 2.674371 8.951032 7.786966 9.075540 8.139094 48 H 2.673183 8.068038 6.701871 8.301035 6.074302 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963860 4.801263 0.000000 39 H 3.095694 4.632772 2.389807 0.000000 40 H 4.975356 6.200830 5.988334 4.955793 0.000000 41 H 4.460546 6.230198 4.724687 2.501785 4.297674 42 H 6.205257 6.991522 4.582178 5.346256 4.212683 43 H 6.842699 5.654908 6.600662 8.272159 9.365480 44 H 7.148577 8.296923 3.768034 4.598841 6.604921 45 H 7.950827 6.661156 7.482132 9.248874 11.196772 46 H 5.533444 4.945370 4.346101 5.923719 9.468926 47 H 9.689047 8.460595 8.859160 10.691158 13.301415 48 H 7.840553 7.199144 6.449857 8.003839 11.902919 41 42 43 44 45 41 H 0.000000 42 H 6.127924 0.000000 43 H 10.431235 7.513321 0.000000 44 H 5.502875 4.168888 9.341079 0.000000 45 H 11.600610 9.310741 2.267018 10.393004 0.000000 46 H 8.400512 8.022986 4.774096 7.655436 4.295420 47 H 13.147658 11.271539 4.702690 11.667864 2.461242 48 H 10.446558 10.256183 6.322295 9.330983 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484571 4.301969 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894060 0.0617378 0.0598205 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6524634071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1537 403. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001877 -0.000002709 -0.000000505 2 9 0.000000680 -0.000002499 -0.000000001 3 9 0.000000417 0.000001369 0.000000783 4 8 -0.000000221 0.000001350 0.000001669 5 7 0.000002626 -0.000001150 0.000004282 6 7 -0.000000149 0.000000648 -0.000002820 7 7 -0.000001683 0.000001273 0.000005386 8 7 0.000000420 -0.000000330 0.000006505 9 7 0.000000364 0.000002953 -0.000001508 10 6 -0.000001290 0.000000433 -0.000000911 11 6 0.000000385 -0.000001570 -0.000001927 12 6 -0.000000516 -0.000002248 0.000001964 13 6 0.000001233 0.000000307 0.000002043 14 6 -0.000000036 0.000002010 -0.000002298 15 6 -0.000000343 -0.000001805 -0.000002230 16 6 -0.000000458 -0.000000689 -0.000001372 17 6 -0.000000615 0.000001777 0.000000448 18 6 0.000001688 -0.000001644 -0.000001181 19 6 0.000000987 -0.000000733 0.000001344 20 6 0.000000214 0.000002616 0.000000895 21 6 -0.000002277 -0.000002865 0.000002981 22 6 -0.000000388 -0.000002787 -0.000002849 23 6 -0.000001672 0.000000706 0.000000187 24 6 -0.000000385 0.000000064 -0.000001726 25 6 -0.000000066 -0.000000217 0.000002432 26 6 -0.000000525 -0.000001552 -0.000001496 27 6 0.000000049 0.000000905 -0.000000054 28 6 0.000001709 0.000000128 -0.000002525 29 6 -0.000000610 0.000002520 -0.000001970 30 6 -0.000000564 0.000000935 -0.000000608 31 6 -0.000001157 0.000001839 -0.000000642 32 1 0.000000314 -0.000001133 -0.000002281 33 1 0.000000249 -0.000001546 0.000001085 34 1 0.000000981 -0.000002307 0.000001299 35 1 -0.000000244 0.000001896 -0.000002602 36 1 -0.000000075 0.000001465 -0.000002620 37 1 0.000000225 0.000000594 -0.000003855 38 1 -0.000000384 0.000001238 0.000001678 39 1 -0.000000992 0.000002787 0.000000474 40 1 0.000000003 -0.000001546 -0.000000310 41 1 -0.000000783 0.000003428 0.000000974 42 1 0.000001216 -0.000003277 0.000003625 43 1 0.000000532 -0.000003856 -0.000001845 44 1 -0.000000516 0.000001189 0.000006222 45 1 0.000000705 -0.000002207 -0.000002793 46 1 -0.000000593 0.000001948 -0.000000737 47 1 0.000000174 -0.000000953 -0.000002416 48 1 -0.000000506 0.000003246 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006505 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001537 RMS 0.000000344 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= -2.70D-10 DEPred=-2.73D-10 R= 9.89D-01 Trust test= 9.89D-01 RLast= 1.75D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00101 0.00260 0.00442 0.00521 0.00647 Eigenvalues --- 0.00763 0.00937 0.01274 0.01378 0.01490 Eigenvalues --- 0.01543 0.01796 0.01828 0.02060 0.02086 Eigenvalues --- 0.02098 0.02147 0.02151 0.02179 0.02183 Eigenvalues --- 0.02187 0.02198 0.02207 0.02209 0.02214 Eigenvalues --- 0.02237 0.02257 0.02273 0.02281 0.02297 Eigenvalues --- 0.02444 0.02498 0.02518 0.02796 0.04028 Eigenvalues --- 0.04871 0.05120 0.05224 0.05621 0.05652 Eigenvalues --- 0.05714 0.05812 0.06667 0.06741 0.06993 Eigenvalues --- 0.07699 0.08455 0.08510 0.09264 0.12421 Eigenvalues --- 0.14823 0.15674 0.15939 0.15987 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16019 Eigenvalues --- 0.16024 0.16063 0.16143 0.16619 0.17201 Eigenvalues --- 0.17439 0.19385 0.20344 0.21985 0.22309 Eigenvalues --- 0.22696 0.23262 0.23422 0.23921 0.24054 Eigenvalues --- 0.24290 0.24538 0.24880 0.24921 0.25002 Eigenvalues --- 0.25239 0.25348 0.25975 0.26274 0.27513 Eigenvalues --- 0.28592 0.28813 0.29411 0.30891 0.31663 Eigenvalues --- 0.32622 0.33348 0.33972 0.34171 0.34518 Eigenvalues --- 0.34571 0.34623 0.34746 0.34898 0.35270 Eigenvalues --- 0.35472 0.35483 0.35523 0.35598 0.35629 Eigenvalues --- 0.35700 0.35890 0.35982 0.36162 0.36585 Eigenvalues --- 0.37183 0.39923 0.40278 0.41907 0.42628 Eigenvalues --- 0.43148 0.43920 0.44712 0.45882 0.46602 Eigenvalues --- 0.46776 0.46967 0.47272 0.47510 0.47598 Eigenvalues --- 0.48019 0.49353 0.50261 0.51224 0.52814 Eigenvalues --- 0.53308 0.53848 0.55276 0.56721 0.61240 Eigenvalues --- 0.64931 0.65331 1.30188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.86377119D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01352092D-03 Quartic linear search produced a step of -0.06542. Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 0.00000 -0.00000 -0.00000 3.29672 R2 3.24140 -0.00000 -0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 0.00000 0.00000 0.00000 0.00000 2.55381 R4 2.53300 -0.00000 0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 0.00000 -0.00000 0.00000 0.00000 2.53493 R10 2.44974 0.00000 -0.00000 0.00000 0.00000 2.44974 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49984 0.00000 -0.00000 0.00000 0.00000 2.49984 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 0.00000 2.93960 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89272 R20 2.84884 -0.00000 -0.00000 0.00000 -0.00000 2.84884 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 -0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 0.00000 -0.00000 0.00000 0.00000 2.64821 R41 2.64725 -0.00000 -0.00000 -0.00000 -0.00000 2.64725 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64605 -0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71731 -0.00000 0.00000 -0.00000 -0.00000 2.71731 A1 1.56115 -0.00000 -0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 0.00000 0.00000 -0.00000 -0.00000 1.87578 A3 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A12 1.92117 -0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A14 1.92838 0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94882 -0.00000 -0.00000 -0.00000 -0.00000 1.94882 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A19 1.91102 0.00000 -0.00000 0.00000 0.00000 1.91102 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92745 0.00000 0.00000 -0.00000 0.00000 1.92745 A22 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87772 -0.00000 -0.00000 0.00000 0.00000 1.87772 A24 1.89415 -0.00000 0.00000 -0.00001 -0.00001 1.89415 A25 1.95335 0.00000 -0.00000 0.00001 0.00001 1.95336 A26 1.91134 -0.00000 -0.00000 -0.00000 -0.00000 1.91134 A27 2.13221 0.00000 0.00000 0.00000 0.00000 2.13221 A28 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91862 -0.00000 0.00000 -0.00000 -0.00000 1.91862 A33 1.90304 -0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 -0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11381 0.00000 -0.00000 0.00000 0.00000 2.11381 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 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0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13411 -0.00000 -0.00000 -0.00000 -0.00000 3.13411 D120 -0.00436 0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 0.00000 -0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.507000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757950 -1.550521 2.613070 2 9 0 -3.555531 -0.924586 1.740340 3 9 0 -6.938717 -0.986800 -1.491413 4 8 0 -0.783479 0.306975 -1.221701 5 7 0 -2.204005 2.004670 0.784574 6 7 0 1.569256 -1.036864 0.238642 7 7 0 -1.994849 2.742638 -0.325207 8 7 0 -3.829951 3.466297 0.764832 9 7 0 8.696975 0.780105 -1.731268 10 6 0 -1.506695 -0.179427 -0.116600 11 6 0 -0.867541 -1.537762 0.291073 12 6 0 -1.387929 0.834104 1.047061 13 6 0 -2.976270 -0.397501 -0.489799 14 6 0 -0.783513 -2.491108 -0.903620 15 6 0 0.498781 -1.349401 0.899643 16 6 0 -3.934646 -0.764498 0.453104 17 6 0 -3.420268 -0.237432 -1.803053 18 6 0 2.669183 -0.932585 1.066588 19 6 0 -5.270056 -0.968634 0.152800 20 6 0 -4.752014 -0.433241 -2.158166 21 6 0 -3.306841 2.438580 1.412989 22 6 0 2.416321 -1.173627 2.389621 23 6 0 -5.651792 -0.795574 -1.169019 24 6 0 3.973978 -0.574155 0.479385 25 6 0 -2.993687 3.608046 -0.292536 26 6 0 5.158149 -0.666379 1.223078 27 6 0 4.034394 -0.132067 -0.848517 28 6 0 6.375424 -0.316926 0.660528 29 6 0 5.247220 0.218395 -1.422451 30 6 0 6.421093 0.127635 -0.666471 31 6 0 7.681764 0.489036 -1.256189 32 1 0 -1.519411 -1.969322 1.057784 33 1 0 -0.343628 1.144373 1.132041 34 1 0 -1.719072 0.407366 1.993671 35 1 0 -0.125257 -2.073282 -1.666040 36 1 0 -1.773597 -2.651034 -1.336491 37 1 0 -0.383527 -3.455321 -0.582986 38 1 0 -1.026655 1.241796 -1.341626 39 1 0 -2.695056 0.039565 -2.559103 40 1 0 -5.980305 -1.249246 0.920264 41 1 0 -5.093562 -0.309997 -3.178698 42 1 0 -3.674913 1.985528 2.323059 43 1 0 3.095633 -1.143296 3.228579 44 1 0 -3.115222 4.364822 -1.054122 45 1 0 5.135398 -1.024857 2.246367 46 1 0 3.117558 -0.064872 -1.422062 47 1 0 7.289611 -0.391494 1.238431 48 1 0 5.290899 0.562694 -2.449606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445173 0.000000 3 F 8.740894 4.679107 0.000000 4 O 4.531199 4.239659 6.295518 0.000000 5 N 4.975535 3.364617 6.045370 2.987508 0.000000 6 N 2.561243 5.341455 8.682234 3.077965 4.877137 7 N 5.885795 4.488959 6.301632 2.864189 1.349058 8 N 7.045089 4.506304 5.880912 4.817533 2.186423 9 N 9.345224 12.848422 15.737038 9.505920 11.254350 10 C 3.802579 2.863777 5.661167 1.407437 2.463460 11 C 2.834440 3.114747 6.351377 2.387176 3.818180 12 C 3.569819 2.876130 6.369520 2.406347 1.450898 13 C 4.990155 2.363659 4.129344 2.416672 2.826808 14 C 3.953216 4.138672 6.363566 2.816105 5.007976 15 C 1.744548 4.162294 7.820806 2.981254 4.309070 16 C 5.225298 1.351419 3.585387 3.725974 3.282267 17 C 6.219633 3.611940 3.610838 2.754452 3.633474 18 C 2.535007 6.261075 9.942738 4.323616 5.696925 19 C 6.536694 2.337053 2.342690 4.862695 4.317446 20 C 7.373784 4.107473 2.352160 4.144171 4.592981 21 C 5.820278 3.388199 5.775751 4.225244 1.341428 22 C 1.715276 6.012204 10.129859 5.047034 5.833109 23 C 7.480570 3.588220 1.340403 4.991880 4.852332 24 C 3.981047 7.642402 11.096902 5.128692 6.701563 25 C 7.009146 4.999301 6.173587 4.079883 2.086763 26 C 4.698461 8.732837 12.401825 6.498254 7.843985 27 C 4.972895 8.058364 11.025110 4.852209 6.793398 28 C 6.073730 10.007952 13.503552 7.428454 8.888858 29 C 6.290314 9.423274 12.245583 6.034690 7.973863 30 C 6.755945 10.316634 13.431567 7.228160 8.945452 31 C 8.189638 11.715559 14.696662 8.467271 10.207365 32 H 2.789387 2.388125 6.068989 3.304418 4.041772 33 H 3.266401 3.868713 7.410775 2.536692 2.078905 34 H 3.217548 2.282729 6.429167 3.350229 2.061178 35 H 4.400467 4.968874 6.901751 2.509246 5.191954 36 H 4.818598 3.952569 5.428824 3.121431 5.134174 37 H 3.891786 4.675903 7.063239 3.837028 5.915729 38 H 5.159599 4.537283 6.319933 0.973349 2.547323 39 H 6.418955 4.489456 4.494668 2.348250 3.909341 40 H 6.954166 2.580205 2.608374 5.832396 4.986664 41 H 8.326083 5.190394 2.590288 4.773605 5.423536 42 H 5.677853 2.970282 5.834153 4.872705 2.128584 43 H 2.451417 6.819140 11.090129 6.079127 6.630913 44 H 7.964988 5.998394 6.591676 4.683080 3.127529 45 H 4.424121 8.706225 12.639489 6.988160 8.073519 46 H 4.904813 7.434380 10.098684 3.923837 6.121379 47 H 6.774627 10.869830 14.500060 8.468464 9.801853 48 H 7.116460 9.900858 12.364569 6.202516 8.289319 6 7 8 9 10 6 N 0.000000 7 N 5.225457 0.000000 8 N 7.050303 2.253767 0.000000 9 N 7.614875 10.961006 13.052587 0.000000 10 C 3.212922 2.969895 4.412000 10.375102 0.000000 11 C 2.488298 4.469055 5.834460 10.047007 1.555567 12 C 3.591517 2.427751 3.601607 10.460751 1.547727 13 C 4.647711 3.294049 4.151121 11.797994 1.531824 14 C 2.992509 5.403148 6.896028 10.063076 2.546814 15 C 1.296347 4.946032 6.476654 8.869435 2.534467 16 C 5.514808 4.082718 4.243555 12.911822 2.561604 17 C 5.450042 3.618932 4.525426 12.160103 2.551323 18 C 1.380655 6.098980 7.853659 6.862623 4.405126 19 C 6.840190 4.972827 4.702881 14.201611 3.854647 20 C 6.787304 4.587800 4.959890 13.510358 3.842461 21 C 6.101976 2.198886 1.322858 12.519125 3.526206 22 C 2.315800 6.493523 7.948884 7.761792 4.760213 23 C 7.360928 5.157926 5.022193 14.445969 4.320770 24 C 2.460640 6.875710 8.792499 5.387737 5.527096 25 C 6.532824 1.321997 1.355528 12.113579 4.072721 26 C 3.739856 8.073659 9.903279 4.831539 6.815570 27 C 2.842091 6.699967 8.797673 4.832284 5.589420 28 C 4.878068 8.966274 10.884546 3.509097 7.921530 29 C 4.226385 7.747472 9.885753 3.508803 6.890492 30 C 5.071057 8.819455 10.875624 2.595987 7.952765 31 C 6.475002 9.979093 12.061020 1.158048 9.282957 32 H 3.328713 4.933688 5.913575 10.941331 2.140809 33 H 3.035635 2.721131 4.204833 9.490192 2.159693 34 H 3.997377 3.302536 3.914449 11.068340 2.200608 35 H 2.751972 5.337255 7.093717 9.272425 2.809950 36 H 4.032525 5.492117 6.787186 11.025491 2.769154 37 H 3.215178 6.409173 7.848773 10.085282 3.494352 38 H 3.798459 2.055002 4.152594 9.742380 1.936751 39 H 5.212526 3.575918 4.907038 11.446051 2.725065 40 H 7.583243 5.776694 5.185029 15.052290 4.715165 41 H 7.523276 5.202212 5.604331 13.909072 4.717955 42 H 6.401636 3.226320 2.155176 13.074947 3.916648 43 H 3.358701 7.324130 8.676526 7.724933 5.770675 44 H 7.265933 2.101912 2.150995 12.362716 4.910856 45 H 4.092490 8.464481 10.136217 5.635983 7.100406 46 H 2.469807 5.934805 8.094414 5.651504 4.806357 47 H 5.842820 9.923152 11.779283 3.488901 8.902588 48 H 4.861676 7.896034 10.097199 3.487784 7.225023 11 12 13 14 15 11 C 0.000000 12 C 2.543239 0.000000 13 C 2.521249 2.530142 0.000000 14 C 1.530759 3.902244 3.059840 0.000000 15 C 1.507539 2.889481 3.861689 2.489886 0.000000 16 C 3.167227 3.064977 1.393641 3.840771 4.494084 17 C 3.548610 3.660839 1.395490 3.583366 4.888761 18 C 3.670977 4.425124 5.880459 4.269874 2.216359 19 C 4.441302 4.372696 2.449608 4.854176 5.829429 20 C 4.723120 4.816296 2.436799 4.643027 6.144948 21 C 4.797934 2.527938 3.431215 6.002973 5.393986 22 C 3.914108 4.506192 6.162261 4.777042 2.434725 23 C 5.056854 5.074189 2.788946 5.161920 6.512729 24 C 4.940071 5.572745 7.019720 5.312357 3.585333 25 C 5.598253 3.473865 4.010440 6.515979 6.180203 26 C 6.159292 6.718151 8.317152 6.569309 4.720257 27 C 5.225286 5.824799 7.024852 5.364731 4.127774 28 C 7.354419 7.857730 9.422522 7.643560 5.971441 29 C 6.588669 7.106531 8.299094 6.631767 5.513418 30 C 7.537547 8.025965 9.413682 7.669446 6.301438 31 C 8.921466 9.363939 10.722267 8.981452 7.721574 32 H 1.095000 2.806527 2.643496 2.158915 2.117171 33 H 2.859293 1.092727 3.455220 4.189766 2.642456 34 H 2.721666 1.089877 2.897582 4.203656 3.033480 35 H 2.160570 4.172307 3.509994 1.090488 2.737911 36 H 2.170087 4.239840 2.691044 1.092346 3.443581 37 H 2.162240 4.697343 4.010144 1.092016 2.722417 38 H 3.227533 2.450011 2.685872 3.766370 3.750272 39 H 3.735141 3.917179 2.133572 3.577559 4.908436 40 H 5.159406 5.044437 3.426072 5.645832 6.479893 41 H 5.604103 5.735653 3.423559 5.339452 6.999109 42 H 4.942051 2.860812 3.752213 6.229922 5.528796 43 H 4.948867 5.363902 7.158949 5.825756 3.494289 44 H 6.457718 4.456959 4.797655 7.243156 7.037796 45 H 6.334155 6.888240 8.583667 6.863368 4.839133 46 H 4.580966 5.215758 6.173694 4.623176 3.728045 47 H 8.291594 8.765752 10.410337 8.612322 6.866420 48 H 7.060427 7.543678 8.550375 6.972393 6.151257 16 17 18 19 20 16 C 0.000000 17 C 2.373316 0.000000 18 C 6.634393 6.767532 0.000000 19 C 1.383898 2.789576 7.991734 0.000000 20 C 2.756184 1.392118 8.106944 2.428081 0.000000 21 C 3.402239 4.185312 6.870051 4.129333 4.805104 22 C 6.652237 7.247119 1.368377 8.007857 8.521476 23 C 2.362380 2.386047 8.617153 1.386679 1.385387 24 C 7.910958 7.745823 1.475050 9.258209 9.116988 25 C 4.534372 4.153473 7.384622 5.130904 4.785843 26 C 9.125864 9.106629 2.508048 10.487340 10.473704 27 C 8.099370 7.516264 2.484403 9.395492 8.888580 28 C 10.321865 10.101046 3.778908 11.674746 11.479479 29 C 9.422869 8.687807 3.763822 10.700633 10.047417 30 C 10.454218 9.913499 4.266661 11.770980 11.286188 31 C 11.808218 11.139207 5.704584 13.109527 12.500520 32 H 2.765971 3.846698 4.314999 3.985939 4.811611 33 H 4.123124 4.471003 3.659928 5.449165 5.722603 34 H 2.942002 4.210100 4.680997 4.229854 5.209904 35 H 4.551388 3.774415 4.071528 5.567529 4.933437 36 H 3.381095 2.958831 5.335368 4.156162 3.803251 37 H 4.574325 4.589680 4.290026 5.532012 5.540562 38 H 3.962661 2.851388 4.917992 5.012560 4.165428 39 H 3.355069 1.083638 6.547195 3.873178 2.148342 40 H 2.153587 3.872210 8.656519 1.082681 3.413399 41 H 3.839224 2.167389 8.869626 3.400563 1.083203 42 H 3.335691 4.693740 7.095185 3.997696 5.204994 43 H 7.567798 8.282202 2.213698 8.914912 9.544985 44 H 5.408614 4.672762 8.125225 5.877561 5.188392 45 H 9.249285 9.498276 2.735436 10.614125 10.840241 46 H 7.330709 6.551190 2.673453 8.581902 7.912503 47 H 11.257878 11.134444 4.655176 12.619703 12.511568 48 H 9.762062 8.771697 4.633884 10.984136 10.096382 21 22 23 24 25 21 C 0.000000 22 C 6.837867 0.000000 23 C 4.756607 8.826170 0.000000 24 C 7.934640 2.536664 9.768404 0.000000 25 C 2.091538 7.702373 5.217817 8.163028 0.000000 26 C 9.018474 3.022539 11.072201 1.401372 9.328463 27 C 8.100393 3.766769 9.714174 1.400862 7.980695 28 C 10.094813 4.404339 12.174985 2.421966 10.202645 29 C 9.281212 4.948092 10.949011 2.422037 8.982149 30 C 10.212606 5.202998 12.118557 2.791750 10.044460 31 C 11.474959 6.616742 13.395579 4.229689 11.163427 32 H 4.769767 4.230473 4.838689 5.697224 5.924853 33 H 3.245694 3.817323 6.102038 4.692656 3.888690 34 H 2.642732 4.444974 5.188059 5.972208 4.134699 35 H 6.321376 4.870049 5.694046 4.863534 6.510906 36 H 5.984534 5.798452 4.302462 6.375379 6.461776 37 H 6.875154 4.677784 5.930624 5.330816 7.535811 38 H 3.770867 5.622326 5.056932 5.623174 3.250991 39 H 4.680499 7.217193 3.372251 7.354256 4.237991 40 H 4.581512 8.524555 2.163063 9.986885 5.829585 41 H 5.641864 9.388842 2.141545 9.781188 5.300044 42 H 1.081185 6.862056 4.882334 8.273853 3.152454 43 H 7.557636 1.079924 9.796796 2.941679 8.488422 44 H 3.135883 8.551711 5.751268 8.775073 1.080506 45 H 9.163040 2.726909 11.317283 2.162002 9.694939 46 H 7.455044 4.031129 8.803377 2.146702 7.218966 47 H 10.969256 5.068129 13.169624 3.406308 11.139407 48 H 9.610396 5.890342 11.100779 3.406714 9.086335 26 27 28 29 30 26 C 0.000000 27 C 2.416571 0.000000 28 C 1.385763 2.791381 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400231 1.399186 0.000000 31 C 3.721610 3.722267 2.455586 2.455177 1.437940 32 H 6.805497 6.152580 8.075682 7.531599 8.391775 33 H 5.792811 4.971820 6.892270 6.216145 7.073179 34 H 7.003064 6.439829 8.235456 7.761111 8.568366 35 H 6.183911 4.662549 7.124364 5.845907 6.978386 36 H 7.651101 6.349494 8.708771 7.585044 8.678875 37 H 6.461442 5.534668 7.555082 6.775412 7.690734 38 H 6.962085 5.267341 7.824896 6.357310 7.560829 39 H 8.745060 6.945579 9.631548 8.025192 9.310960 40 H 11.157803 10.230878 12.393575 11.562855 12.578084 41 H 11.162446 9.422366 12.094517 10.502160 11.793646 42 H 9.287925 8.600960 10.443877 9.836466 10.691978 43 H 2.916069 4.304250 4.246741 5.302416 5.276871 44 H 9.947225 8.448746 10.720595 9.341251 10.442478 45 H 1.084502 3.404055 2.133944 3.875360 3.386130 46 H 3.394494 1.083540 3.874843 2.148419 3.394307 47 H 2.149169 3.875446 1.084099 3.409343 2.156958 48 H 3.875158 2.150578 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801001 0.000000 33 H 8.398812 3.329125 0.000000 34 H 9.947060 2.562107 1.782536 0.000000 35 H 8.226970 3.061649 4.269689 4.699718 0.000000 36 H 9.963451 2.502378 4.748008 4.521810 1.777477 37 H 9.003337 2.488082 4.909184 4.831479 1.774751 38 H 8.741311 4.038720 2.568081 3.507124 3.450725 39 H 10.467951 4.301121 4.513796 4.670714 3.444640 40 H 13.943124 4.520729 6.127510 4.696240 6.453649 41 H 12.943858 5.785818 6.577197 6.217329 5.484647 42 H 12.001026 4.678455 3.636416 2.534641 6.707228 43 H 6.618932 5.166556 4.632215 5.206816 5.932647 44 H 11.473337 6.864994 4.778319 5.186496 7.124852 45 H 4.587347 6.825776 5.997250 7.007059 6.639323 46 H 4.600686 5.592678 4.468280 5.939969 3.822183 47 H 2.674368 8.951036 7.786947 9.075513 8.139080 48 H 2.673183 8.068037 6.701824 8.300997 6.074298 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963847 4.801256 0.000000 39 H 3.095673 4.632756 2.389806 0.000000 40 H 4.975374 6.200842 5.988329 4.955793 0.000000 41 H 4.460532 6.230185 4.724683 2.501784 4.297672 42 H 6.205241 6.991505 4.582174 5.346251 4.212651 43 H 6.842700 5.654913 6.600658 8.272152 9.365478 44 H 7.148562 8.296913 3.768032 4.598844 6.604897 45 H 7.950820 6.661150 7.482132 9.248867 11.196774 46 H 5.533439 4.945380 4.346073 5.923702 9.468914 47 H 9.689039 8.460593 8.859154 10.691148 13.301414 48 H 7.840547 7.199155 6.449829 8.003820 11.902907 41 42 43 44 45 41 H 0.000000 42 H 6.127913 0.000000 43 H 10.431226 7.513307 0.000000 44 H 5.502871 4.168890 9.341071 0.000000 45 H 11.600602 9.310740 2.267026 10.393007 0.000000 46 H 8.400496 8.022950 4.774091 7.655398 4.295419 47 H 13.147647 11.271532 4.702696 11.667857 2.461243 48 H 10.446540 10.256148 6.322293 9.330940 4.959503 46 47 48 46 H 0.000000 47 H 4.958925 0.000000 48 H 2.484572 4.301969 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894064 0.0617380 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6544110438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2491 1021. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2631 2174. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000001535 -0.000003060 -0.000000900 2 9 0.000000706 -0.000002439 -0.000000000 3 9 -0.000000103 0.000001381 0.000000591 4 8 -0.000000567 0.000001718 0.000001132 5 7 0.000000412 -0.000000668 0.000003208 6 7 -0.000000566 -0.000000517 -0.000001949 7 7 -0.000000740 0.000000786 0.000003713 8 7 -0.000000544 -0.000001881 0.000006186 9 7 -0.000000156 0.000002747 -0.000001208 10 6 -0.000000783 0.000000349 -0.000000462 11 6 0.000000579 -0.000001266 -0.000001580 12 6 0.000000049 -0.000002143 0.000001198 13 6 0.000000789 0.000000358 0.000001850 14 6 -0.000000071 0.000001649 -0.000002289 15 6 0.000000077 -0.000000804 -0.000002830 16 6 0.000000360 -0.000000683 -0.000000824 17 6 -0.000000728 0.000001978 0.000000361 18 6 0.000001720 -0.000000733 -0.000000786 19 6 -0.000000162 -0.000000658 0.000000178 20 6 0.000000036 0.000002469 0.000000716 21 6 -0.000001280 -0.000001251 0.000003949 22 6 -0.000000046 -0.000002879 -0.000002766 23 6 -0.000000651 0.000000648 0.000001079 24 6 -0.000000256 -0.000000297 -0.000001685 25 6 0.000001378 -0.000000613 0.000004471 26 6 -0.000000495 -0.000001321 -0.000001845 27 6 -0.000000027 0.000000974 -0.000000207 28 6 0.000001140 0.000000101 -0.000002669 29 6 -0.000000406 0.000002350 -0.000001590 30 6 -0.000000431 0.000000911 -0.000000562 31 6 -0.000000514 0.000002162 -0.000001165 32 1 0.000000280 -0.000001423 -0.000002019 33 1 0.000000237 -0.000001417 0.000001352 34 1 0.000000559 -0.000002447 0.000001218 35 1 -0.000000335 0.000001886 -0.000002474 36 1 -0.000000220 0.000001389 -0.000002747 37 1 0.000000192 0.000000545 -0.000003989 38 1 -0.000000319 0.000001518 0.000001799 39 1 -0.000000859 0.000002861 0.000000583 40 1 0.000000304 -0.000001571 -0.000000092 41 1 -0.000000729 0.000003465 0.000001061 42 1 0.000000787 -0.000003312 0.000003608 43 1 0.000000685 -0.000003896 -0.000001952 44 1 -0.000000653 0.000001034 0.000006288 45 1 0.000000680 -0.000002264 -0.000002575 46 1 -0.000000534 0.000001947 -0.000000785 47 1 0.000000213 -0.000000953 -0.000002296 48 1 -0.000000544 0.000003266 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006288 RMS 0.000001774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001230 RMS 0.000000236 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= -1.45D-10 DEPred=-9.51D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.12D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00087 0.00278 0.00453 0.00514 0.00605 Eigenvalues --- 0.00760 0.00937 0.01294 0.01383 0.01481 Eigenvalues --- 0.01544 0.01797 0.01823 0.02060 0.02086 Eigenvalues --- 0.02099 0.02147 0.02151 0.02179 0.02184 Eigenvalues --- 0.02187 0.02197 0.02205 0.02210 0.02214 Eigenvalues --- 0.02237 0.02257 0.02273 0.02281 0.02299 Eigenvalues --- 0.02448 0.02491 0.02508 0.02805 0.04036 Eigenvalues --- 0.04875 0.05075 0.05225 0.05629 0.05646 Eigenvalues --- 0.05715 0.05807 0.06687 0.06744 0.07036 Eigenvalues --- 0.07765 0.08454 0.08543 0.09274 0.12393 Eigenvalues --- 0.14860 0.15743 0.15940 0.15966 0.15994 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16021 0.16089 0.16101 0.16453 0.17197 Eigenvalues --- 0.17500 0.19360 0.20316 0.21995 0.22233 Eigenvalues --- 0.22678 0.23076 0.23548 0.23921 0.24091 Eigenvalues --- 0.24269 0.24414 0.24902 0.24981 0.25007 Eigenvalues --- 0.25250 0.25593 0.25977 0.26324 0.27573 Eigenvalues --- 0.28596 0.29050 0.29462 0.30610 0.31615 Eigenvalues --- 0.32981 0.33176 0.33873 0.34097 0.34523 Eigenvalues --- 0.34571 0.34601 0.34692 0.34897 0.35286 Eigenvalues --- 0.35478 0.35484 0.35532 0.35585 0.35636 Eigenvalues --- 0.35690 0.35851 0.35910 0.36120 0.36350 Eigenvalues --- 0.37185 0.39959 0.40414 0.41910 0.42624 Eigenvalues --- 0.43187 0.43835 0.44918 0.45866 0.46649 Eigenvalues --- 0.46723 0.47216 0.47356 0.47542 0.47604 Eigenvalues --- 0.48035 0.49424 0.49878 0.52078 0.52960 Eigenvalues --- 0.53001 0.53604 0.55364 0.56797 0.62529 Eigenvalues --- 0.64657 0.65191 1.29970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.82628237D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19222 0.80778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 0.00000 0.00000 0.00000 3.29672 R2 3.24140 -0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 0.00000 -0.00000 0.00000 0.00000 2.55381 R4 2.53299 -0.00000 0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74180 0.00000 0.00000 -0.00000 0.00000 2.74180 R9 2.53493 0.00000 -0.00000 0.00000 0.00000 2.53493 R10 2.44974 -0.00000 -0.00000 0.00000 0.00000 2.44974 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 -0.00000 -0.00000 0.00000 -0.00000 2.49984 R14 2.56158 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84884 -0.00000 0.00000 -0.00000 -0.00000 2.84884 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 -0.00000 -0.00000 0.00000 0.00000 2.64821 R41 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 0.00000 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2.10572 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.10049 -0.00000 -0.00000 0.00000 0.00000 2.10049 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10249 0.00000 -0.00000 0.00000 0.00000 2.10249 A77 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A78 2.08717 -0.00000 0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 -0.00000 0.00000 0.00000 2.10316 A80 2.09286 -0.00000 -0.00000 -0.00000 -0.00000 2.09286 A81 2.10050 0.00000 -0.00000 0.00000 0.00000 2.10050 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 -0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 0.00000 -0.00000 3.14173 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00622 0.00000 0.00000 -0.00000 0.00000 0.00622 D2 -3.13839 0.00000 -0.00000 0.00001 0.00000 -3.13838 D3 -0.00613 0.00000 -0.00000 0.00000 0.00000 -0.00613 D4 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90024 0.00000 0.00001 -0.00002 -0.00000 -2.90024 D6 -0.82137 -0.00000 0.00001 -0.00002 -0.00001 -0.82138 D7 1.30070 0.00000 0.00001 -0.00001 -0.00001 1.30069 D8 3.02898 -0.00000 0.00002 -0.00002 -0.00000 3.02898 D9 0.01401 0.00000 -0.00000 0.00000 0.00000 0.01401 D10 -1.01985 0.00000 0.00000 -0.00000 0.00000 -1.01985 D11 1.05751 -0.00000 0.00001 -0.00001 -0.00000 1.05751 D12 3.12686 -0.00000 0.00001 -0.00001 -0.00000 3.12686 D13 1.96655 0.00000 0.00003 -0.00003 -0.00000 1.96654 D14 -2.23927 -0.00000 0.00004 -0.00004 -0.00001 -2.23928 D15 -0.16993 -0.00000 0.00004 -0.00004 -0.00001 -0.16993 D16 -0.01982 0.00000 0.00001 -0.00001 -0.00000 -0.01983 D17 3.12896 0.00000 -0.00000 0.00001 0.00000 3.12896 D18 -3.01910 0.00000 -0.00002 0.00002 0.00000 -3.01910 D19 0.12968 0.00000 -0.00003 0.00004 0.00001 0.12969 D20 -0.00439 -0.00000 -0.00001 0.00001 -0.00000 -0.00439 D21 3.14034 -0.00000 0.00000 -0.00001 -0.00000 3.14034 D22 -0.00054 0.00000 0.00001 -0.00001 0.00000 -0.00054 D23 -3.13489 0.00000 -0.00000 0.00000 0.00000 -3.13489 D24 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D25 3.13232 0.00000 0.00001 -0.00001 -0.00000 3.13231 D26 0.01600 -0.00000 -0.00001 0.00001 0.00000 0.01600 D27 -3.13318 -0.00000 0.00000 -0.00001 -0.00000 -3.13319 D28 -0.00732 0.00000 0.00001 -0.00001 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92893 -0.00000 -0.00001 0.00000 -0.00000 -0.92893 D31 1.22443 -0.00000 -0.00000 0.00000 -0.00000 1.22443 D32 -3.00925 -0.00000 -0.00000 0.00000 -0.00000 -3.00925 D33 -2.99502 -0.00000 -0.00001 0.00001 0.00000 -2.99502 D34 -0.84166 0.00000 -0.00001 0.00001 0.00000 -0.84166 D35 1.20785 0.00000 -0.00001 0.00001 0.00000 1.20785 D36 1.16501 -0.00000 -0.00000 0.00000 -0.00000 1.16501 D37 -2.96482 0.00000 -0.00000 0.00000 -0.00000 -2.96482 D38 -0.91531 0.00000 -0.00000 0.00000 -0.00000 -0.91531 D39 1.29052 -0.00000 -0.00001 0.00001 0.00000 1.29052 D40 -0.78991 0.00000 -0.00001 0.00002 0.00001 -0.78991 D41 -2.90119 -0.00000 -0.00001 0.00002 0.00001 -2.90119 D42 -2.94491 0.00000 -0.00000 0.00000 0.00000 -2.94491 D43 1.25784 0.00000 -0.00001 0.00001 0.00000 1.25785 D44 -0.85344 0.00000 -0.00001 0.00001 0.00000 -0.85343 D45 -0.83211 -0.00000 -0.00000 0.00001 0.00000 -0.83211 D46 -2.91254 0.00000 -0.00001 0.00001 0.00001 -2.91254 D47 1.25937 -0.00000 -0.00001 0.00001 0.00001 1.25937 D48 -3.04270 0.00000 -0.00000 0.00000 0.00000 -3.04270 D49 0.10012 0.00000 -0.00001 0.00001 0.00000 0.10012 D50 1.18216 -0.00000 -0.00001 0.00001 0.00000 1.18216 D51 -1.95821 -0.00000 -0.00001 0.00001 0.00000 -1.95821 D52 -0.93666 -0.00000 -0.00000 0.00000 0.00000 -0.93666 D53 2.20616 -0.00000 -0.00001 0.00001 0.00000 2.20617 D54 1.10610 -0.00000 -0.00000 -0.00000 -0.00000 1.10609 D55 -0.99505 -0.00000 -0.00000 -0.00000 -0.00000 -0.99506 D56 -3.08736 -0.00000 -0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06306 0.00000 -0.00000 0.00000 -0.00000 -1.06307 D58 3.11897 0.00000 -0.00000 -0.00000 -0.00000 3.11897 D59 1.02666 0.00000 -0.00000 0.00000 -0.00000 1.02666 D60 -3.12888 -0.00000 -0.00000 -0.00000 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0.00000 -0.00402 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 -0.00000 0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 -0.00000 0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95713 -0.00000 -0.00001 -0.00001 -0.00002 -2.95715 D90 0.18453 -0.00000 -0.00001 -0.00001 -0.00002 0.18451 D91 0.19261 -0.00000 -0.00002 -0.00000 -0.00002 0.19259 D92 -2.94891 -0.00000 -0.00001 -0.00001 -0.00002 -2.94893 D93 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D95 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02107 -0.00000 0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 0.00000 -0.00000 0.00000 -0.00000 0.00804 D104 -3.12059 -0.00000 -0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 -0.00000 0.00000 0.00000 3.13519 D106 -0.00352 0.00000 -0.00000 0.00000 0.00000 -0.00352 D107 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00634 D108 3.13814 -0.00000 0.00000 -0.00000 0.00000 3.13814 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12438 -0.00000 0.00000 0.00000 0.00000 3.12438 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00105 -0.00000 -0.00000 0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 0.00000 -0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.293839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757948 -1.550516 2.613069 2 9 0 -3.555531 -0.924589 1.740337 3 9 0 -6.938713 -0.986797 -1.491420 4 8 0 -0.783477 0.306984 -1.221696 5 7 0 -2.204007 2.004668 0.784585 6 7 0 1.569257 -1.036866 0.238640 7 7 0 -1.994855 2.742639 -0.325196 8 7 0 -3.829961 3.466287 0.764845 9 7 0 8.696978 0.780092 -1.731273 10 6 0 -1.506695 -0.179424 -0.116599 11 6 0 -0.867540 -1.537761 0.291070 12 6 0 -1.387928 0.834102 1.047066 13 6 0 -2.976268 -0.397497 -0.489800 14 6 0 -0.783511 -2.491103 -0.903627 15 6 0 0.498782 -1.349401 0.899640 16 6 0 -3.934645 -0.764497 0.453100 17 6 0 -3.420265 -0.237425 -1.803054 18 6 0 2.669183 -0.932585 1.066588 19 6 0 -5.270054 -0.968633 0.152795 20 6 0 -4.752010 -0.433234 -2.158169 21 6 0 -3.306845 2.438572 1.413000 22 6 0 2.416318 -1.173623 2.389620 23 6 0 -5.651789 -0.795570 -1.169024 24 6 0 3.973979 -0.574156 0.479385 25 6 0 -2.993697 3.608042 -0.292523 26 6 0 5.158146 -0.666354 1.223086 27 6 0 4.034399 -0.132097 -0.848526 28 6 0 6.375422 -0.316903 0.660534 29 6 0 5.247225 0.218363 -1.422463 30 6 0 6.421094 0.127628 -0.666474 31 6 0 7.681766 0.489025 -1.256193 32 1 0 -1.519411 -1.969323 1.057778 33 1 0 -0.343628 1.144374 1.132042 34 1 0 -1.719067 0.407362 1.993677 35 1 0 -0.125258 -2.073272 -1.666047 36 1 0 -1.773595 -2.651031 -1.336497 37 1 0 -0.383522 -3.455314 -0.582996 38 1 0 -1.026657 1.241804 -1.341619 39 1 0 -2.695053 0.039574 -2.559104 40 1 0 -5.980305 -1.249249 0.920256 41 1 0 -5.093557 -0.309987 -3.178701 42 1 0 -3.674913 1.985517 2.323071 43 1 0 3.095629 -1.143291 3.228580 44 1 0 -3.115235 4.364819 -1.054108 45 1 0 5.135393 -1.024807 2.246383 46 1 0 3.117564 -0.064922 -1.422078 47 1 0 7.289606 -0.391451 1.238443 48 1 0 5.290906 0.562638 -2.449625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445172 0.000000 3 F 8.740892 4.679107 0.000000 4 O 4.531194 4.239657 6.295518 0.000000 5 N 4.975527 3.364613 6.045370 2.987507 0.000000 6 N 2.561243 5.341456 8.682233 3.077966 4.877141 7 N 5.885788 4.488952 6.301626 2.864187 1.349058 8 N 7.045080 4.506294 5.880904 4.817531 2.186423 9 N 9.345225 12.848423 15.737034 9.505920 11.254359 10 C 3.802576 2.863776 5.661167 1.407436 2.463459 11 C 2.834441 3.114747 6.351375 2.387176 3.818180 12 C 3.569811 2.876130 6.369521 2.406346 1.450898 13 C 4.990152 2.363658 4.129344 2.416671 2.826807 14 C 3.953220 4.138672 6.363564 2.816106 5.007976 15 C 1.744549 4.162294 7.820804 2.981253 4.309070 16 C 5.225296 1.351419 3.585387 3.725973 3.282265 17 C 6.219631 3.611940 3.610838 2.754452 3.633474 18 C 2.535007 6.261076 9.942736 4.323614 5.696926 19 C 6.536692 2.337053 2.342690 4.862695 4.317444 20 C 7.373782 4.107473 2.352160 4.144171 4.592981 21 C 5.820269 3.388192 5.775749 4.225243 1.341429 22 C 1.715276 6.012202 10.129856 5.047029 5.833102 23 C 7.480568 3.588220 1.340402 4.991880 4.852332 24 C 3.981047 7.642403 11.096900 5.128691 6.701566 25 C 7.009138 4.999292 6.173577 4.079880 2.086763 26 C 4.698461 8.732835 12.401823 6.498248 7.843975 27 C 4.972895 8.058368 11.025108 4.852213 6.793418 28 C 6.073731 10.007951 13.503550 7.428450 8.888852 29 C 6.290314 9.423277 12.245580 6.034693 7.973882 30 C 6.755945 10.316635 13.431564 7.228159 8.945458 31 C 8.189638 11.715560 14.696659 8.467270 10.207373 32 H 2.789390 2.388125 6.068987 3.304418 4.041771 33 H 3.266396 3.868714 7.410775 2.536686 2.078904 34 H 3.217535 2.282734 6.429174 3.350228 2.061179 35 H 4.400473 4.968873 6.901746 2.509246 5.191954 36 H 4.818601 3.952569 5.428823 3.121436 5.134176 37 H 3.891791 4.675906 7.063239 3.837029 5.915729 38 H 5.159596 4.537281 6.319930 0.973349 2.547324 39 H 6.418954 4.489456 4.494668 2.348252 3.909344 40 H 6.954166 2.580206 2.608373 5.832396 4.986663 41 H 8.326080 5.190393 2.590287 4.773605 5.423537 42 H 5.677842 2.970277 5.834156 4.872704 2.128584 43 H 2.451415 6.819137 11.090126 6.079121 6.630904 44 H 7.964981 5.998384 6.591662 4.683077 3.127529 45 H 4.424122 8.706222 12.639488 6.988152 8.073498 46 H 4.904812 7.434386 10.098681 3.923849 6.121411 47 H 6.774628 10.869827 14.500057 8.468458 9.801840 48 H 7.116460 9.900863 12.364566 6.202524 8.289348 6 7 8 9 10 6 N 0.000000 7 N 5.225463 0.000000 8 N 7.050307 2.253767 0.000000 9 N 7.614874 10.961019 13.052603 0.000000 10 C 3.212924 2.969893 4.411997 10.375103 0.000000 11 C 2.488297 4.469054 5.834458 10.047005 1.555568 12 C 3.591520 2.427751 3.601607 10.460756 1.547727 13 C 4.647711 3.294043 4.151114 11.797993 1.531823 14 C 2.992506 5.403146 6.896024 10.063070 2.546815 15 C 1.296347 4.946033 6.476653 8.869434 2.534467 16 C 5.514809 4.082711 4.243545 12.911822 2.561603 17 C 5.450041 3.618927 4.525421 12.160101 2.551322 18 C 1.380655 6.098982 7.853661 6.862623 4.405126 19 C 6.840190 4.972821 4.702871 14.201610 3.854647 20 C 6.787303 4.587794 4.959884 13.510354 3.842460 21 C 6.101980 2.198886 1.322858 12.519136 3.526204 22 C 2.315800 6.493519 7.948878 7.761794 4.760210 23 C 7.360927 5.157920 5.022185 14.445966 4.320769 24 C 2.460640 6.875715 8.792504 5.387737 5.527096 25 C 6.532829 1.321996 1.355529 12.113594 4.072717 26 C 3.739858 8.073651 9.903271 4.831539 6.815567 27 C 2.842088 6.699991 8.797698 4.832284 5.589425 28 C 4.878070 8.966270 10.884541 3.509097 7.921527 29 C 4.226383 7.747495 9.885779 3.508803 6.890496 30 C 5.071056 8.819464 10.875635 2.595987 7.952765 31 C 6.475001 9.979104 12.061034 1.158048 9.282958 32 H 3.328713 4.933685 5.913570 10.941329 2.140809 33 H 3.035639 2.721129 4.204834 9.490196 2.159692 34 H 3.997377 3.302537 3.914451 11.068341 2.200610 35 H 2.751972 5.337253 7.093714 9.272420 2.809950 36 H 4.032523 5.492117 6.787183 11.025486 2.769156 37 H 3.215170 6.409171 7.848770 10.085270 3.494353 38 H 3.798464 2.055001 4.152593 9.742385 1.936750 39 H 5.212526 3.575916 4.907037 11.446049 2.725066 40 H 7.583244 5.776688 5.185018 15.052291 4.715165 41 H 7.523274 5.202208 5.604326 13.909067 4.717954 42 H 6.401638 3.226320 2.155177 13.074954 3.916647 43 H 3.358701 7.324124 8.676519 7.724937 5.770670 44 H 7.265938 2.101911 2.150995 12.362734 4.910852 45 H 4.092494 8.464461 10.136195 5.635982 7.100400 46 H 2.469801 5.934844 8.094453 5.651505 4.806366 47 H 5.842822 9.923140 11.779270 3.488900 8.902584 48 H 4.861673 7.896070 10.097238 3.487784 7.225029 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530142 0.000000 14 C 1.530759 3.902245 3.059841 0.000000 15 C 1.507539 2.889480 3.861689 2.489885 0.000000 16 C 3.167227 3.064977 1.393641 3.840772 4.494084 17 C 3.548609 3.660840 1.395490 3.583365 4.888760 18 C 3.670978 4.425123 5.880458 4.269873 2.216359 19 C 4.441301 4.372697 2.449608 4.854175 5.829428 20 C 4.723119 4.816297 2.436799 4.643025 6.144947 21 C 4.797933 2.527939 3.431212 6.002972 5.393985 22 C 3.914108 4.506185 6.162258 4.777043 2.434725 23 C 5.056853 5.074190 2.788946 5.161918 6.512728 24 C 4.940071 5.572746 7.019719 5.312355 3.585333 25 C 5.598250 3.473864 4.010432 6.515975 6.180203 26 C 6.159294 6.718142 8.317148 6.569315 4.720259 27 C 5.225282 5.824812 7.024854 5.364718 4.127772 28 C 7.354420 7.857724 9.422519 7.643563 5.971442 29 C 6.588665 7.106543 8.299095 6.631754 5.513416 30 C 7.537546 8.025967 9.413681 7.669441 6.301438 31 C 8.921464 9.363943 10.722265 8.981446 7.721573 32 H 1.095000 2.806527 2.643495 2.158915 2.117171 33 H 2.859294 1.092727 3.455218 4.189766 2.642457 34 H 2.721667 1.089877 2.897587 4.203657 3.033477 35 H 2.160570 4.172307 3.509992 1.090488 2.737913 36 H 2.170087 4.239842 2.691047 1.092346 3.443580 37 H 2.162239 4.697343 4.010146 1.092016 2.722414 38 H 3.227534 2.450012 2.685869 3.766371 3.750274 39 H 3.735140 3.917182 2.133573 3.577558 4.908436 40 H 5.159407 5.044438 3.426073 5.645832 6.479893 41 H 5.604101 5.735654 3.423559 5.339449 6.999107 42 H 4.942050 2.860812 3.752212 6.229920 5.528794 43 H 4.948867 5.363894 7.158945 5.825758 3.494289 44 H 6.457715 4.456959 4.797646 7.243151 7.037795 45 H 6.334160 6.888223 8.583663 6.863382 4.839137 46 H 4.580959 5.215781 6.173697 4.623152 3.728040 47 H 8.291597 8.765740 10.410333 8.612330 6.866422 48 H 7.060421 7.543698 8.550377 6.972373 6.151255 16 17 18 19 20 16 C 0.000000 17 C 2.373315 0.000000 18 C 6.634393 6.767530 0.000000 19 C 1.383897 2.789576 7.991734 0.000000 20 C 2.756183 1.392118 8.106942 2.428081 0.000000 21 C 3.402233 4.185311 6.870052 4.129329 4.805103 22 C 6.652235 7.247116 1.368377 8.007855 8.521472 23 C 2.362380 2.386048 8.617152 1.386679 1.385387 24 C 7.910958 7.745821 1.475049 9.258208 9.116985 25 C 4.534362 4.153466 7.384624 5.130894 4.785834 26 C 9.125863 9.106626 2.508049 10.487338 10.473701 27 C 8.099372 7.516264 2.484403 9.395493 8.888578 28 C 10.321863 10.101042 3.778909 11.674745 11.479475 29 C 9.422870 8.687805 3.763822 10.700633 10.047414 30 C 10.454218 9.913497 4.266661 11.770979 11.286185 31 C 11.808218 11.139204 5.704584 13.109526 12.500516 32 H 2.765971 3.846697 4.315000 3.985937 4.811609 33 H 4.123124 4.471001 3.659928 5.449165 5.722601 34 H 2.942009 4.210106 4.680992 4.229860 5.209910 35 H 4.551386 3.774410 4.071530 5.567526 4.933431 36 H 3.381095 2.958832 5.335368 4.156161 3.803251 37 H 4.574328 4.589680 4.290023 5.532014 5.540562 38 H 3.962658 2.851385 4.917994 5.012557 4.165424 39 H 3.355069 1.083638 6.547194 3.873178 2.148341 40 H 2.153588 3.872210 8.656519 1.082681 3.413398 41 H 3.839223 2.167389 8.869624 3.400563 1.083203 42 H 3.335690 4.693743 7.095183 3.997697 5.204997 43 H 7.567795 8.282198 2.213699 8.914909 9.544981 44 H 5.408603 4.672752 8.125228 5.877548 5.188380 45 H 9.249282 9.498273 2.735437 10.614123 10.840239 46 H 7.330713 6.551191 2.673451 8.581903 7.912501 47 H 11.257875 11.134440 4.655177 12.619701 12.511564 48 H 9.762065 8.771696 4.633884 10.984138 10.096379 21 22 23 24 25 21 C 0.000000 22 C 6.837861 0.000000 23 C 4.756605 8.826168 0.000000 24 C 7.934643 2.536664 9.768403 0.000000 25 C 2.091538 7.702368 5.217808 8.163034 0.000000 26 C 9.018465 3.022539 11.072199 1.401372 9.328455 27 C 8.100414 3.766770 9.714173 1.400862 7.980721 28 C 10.094808 4.404340 12.174983 2.421967 10.202641 29 C 9.281233 4.948094 10.949009 2.422038 8.982175 30 C 10.212614 5.202999 12.118555 2.791750 10.044471 31 C 11.474968 6.616743 13.395577 4.229689 11.163441 32 H 4.769763 4.230474 4.838687 5.697224 5.924849 33 H 3.245696 3.817318 6.102038 4.692657 3.888690 34 H 2.642734 4.444963 5.188066 5.972204 4.134700 35 H 6.321374 4.870053 5.694041 4.863535 6.510901 36 H 5.984534 5.798453 4.302461 6.375378 6.461774 37 H 6.875152 4.677784 5.930625 5.330810 7.535807 38 H 3.770867 5.622323 5.056929 5.623177 3.250989 39 H 4.680501 7.217190 3.372251 7.354254 4.237988 40 H 4.581507 8.524555 2.163063 9.986885 5.829574 41 H 5.641864 9.388839 2.141545 9.781185 5.300037 42 H 1.081185 6.862047 4.882337 8.273853 3.152455 43 H 7.557628 1.079924 9.796793 2.941681 8.488416 44 H 3.135883 8.551707 5.751255 8.775079 1.080506 45 H 9.163019 2.726908 11.317282 2.162002 9.694918 46 H 7.455077 4.031130 8.803377 2.146701 7.219007 47 H 10.969242 5.068129 13.169622 3.406308 11.139395 48 H 9.610429 5.890344 11.100777 3.406714 9.086376 26 27 28 29 30 26 C 0.000000 27 C 2.416571 0.000000 28 C 1.385764 2.791381 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455177 1.437939 32 H 6.805500 6.152577 8.075685 7.531595 8.391774 33 H 5.792801 4.971835 6.892263 6.216159 7.073182 34 H 7.003052 6.439837 8.235447 7.761118 8.568365 35 H 6.183920 4.662536 7.124370 5.845895 6.978383 36 H 7.651107 6.349483 8.708775 7.585033 8.678871 37 H 6.461448 5.534646 7.555085 6.775390 7.690724 38 H 6.962081 5.267355 7.824893 6.357323 7.560833 39 H 8.745057 6.945579 9.631545 8.025191 9.310958 40 H 11.157803 10.230880 12.393575 11.562856 12.578084 41 H 11.162443 9.422363 12.094513 10.502156 11.793641 42 H 9.287912 8.600977 10.443869 9.836483 10.691982 43 H 2.916068 4.304253 4.246742 5.302420 5.276874 44 H 9.947218 8.448774 10.720592 9.341280 10.442491 45 H 1.084502 3.404054 2.133944 3.875359 3.386130 46 H 3.394493 1.083540 3.874843 2.148419 3.394307 47 H 2.149170 3.875446 1.084099 3.409343 2.156958 48 H 3.875158 2.150578 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398815 3.329127 0.000000 34 H 9.947059 2.562108 1.782536 0.000000 35 H 8.226966 3.061649 4.269688 4.699718 0.000000 36 H 9.963446 2.502376 4.748009 4.521813 1.777477 37 H 9.003326 2.488083 4.909183 4.831479 1.774751 38 H 8.741316 4.038719 2.568078 3.507125 3.450725 39 H 10.467948 4.301120 4.513794 4.670720 3.444635 40 H 13.943124 4.520729 6.127512 4.696247 6.453647 41 H 12.943853 5.785816 6.577195 6.217335 5.484641 42 H 12.001032 4.678452 3.636417 2.534642 6.707226 43 H 6.618935 5.166556 4.632210 5.206803 5.932651 44 H 11.473354 6.864988 4.778318 5.186496 7.124847 45 H 4.587347 6.825783 5.997231 7.007039 6.639340 46 H 4.600686 5.592671 4.468308 5.939986 3.822157 47 H 2.674367 8.951040 7.786934 9.075498 8.139091 48 H 2.673183 8.068032 6.701846 8.301010 6.074278 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963850 4.801256 0.000000 39 H 3.095675 4.632755 2.389805 0.000000 40 H 4.975372 6.200845 5.988327 4.955793 0.000000 41 H 4.460532 6.230184 4.724680 2.501782 4.297672 42 H 6.205241 6.991504 4.582174 5.346255 4.212651 43 H 6.842700 5.654914 6.600654 8.272148 9.365477 44 H 7.148558 8.296908 3.768029 4.598837 6.604884 45 H 7.950833 6.661169 7.482122 9.248864 11.196773 46 H 5.533419 4.945343 4.346098 5.923703 9.468916 47 H 9.689048 8.460602 8.859146 10.691144 13.301414 48 H 7.840530 7.199124 6.449849 8.003819 11.902909 41 42 43 44 45 41 H 0.000000 42 H 6.127918 0.000000 43 H 10.431222 7.513296 0.000000 44 H 5.502859 4.168891 9.341066 0.000000 45 H 11.600600 9.310715 2.267022 10.392987 0.000000 46 H 8.400493 8.022978 4.774094 7.655441 4.295419 47 H 13.147643 11.271516 4.702697 11.667845 2.461243 48 H 10.446535 10.256175 6.322298 9.330984 4.959503 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484573 4.301969 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894068 0.0617379 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6548534540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2631 2174. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000001213 -0.000003128 -0.000001388 2 9 0.000000635 -0.000002372 -0.000000056 3 9 -0.000000443 0.000001322 0.000000518 4 8 -0.000000471 0.000001602 0.000000855 5 7 -0.000000044 -0.000000548 0.000003374 6 7 -0.000000664 -0.000000543 -0.000001564 7 7 -0.000000556 0.000000634 0.000003956 8 7 -0.000000466 -0.000001776 0.000005996 9 7 -0.000000496 0.000002697 -0.000001056 10 6 -0.000000613 0.000000123 -0.000000133 11 6 0.000000555 -0.000000855 -0.000001475 12 6 0.000000190 -0.000001866 0.000001177 13 6 0.000000188 0.000000217 0.000001243 14 6 -0.000000099 0.000001470 -0.000002390 15 6 0.000000205 -0.000000726 -0.000002691 16 6 0.000000762 -0.000000688 -0.000000640 17 6 -0.000000437 0.000001941 0.000000762 18 6 0.000001504 -0.000000727 -0.000000933 19 6 -0.000000336 -0.000000614 0.000000058 20 6 -0.000000111 0.000002381 0.000000548 21 6 -0.000000477 -0.000001619 0.000003767 22 6 0.000000200 -0.000002866 -0.000002479 23 6 -0.000000300 0.000000770 0.000001172 24 6 -0.000000089 -0.000000420 -0.000001697 25 6 0.000000996 -0.000000453 0.000004559 26 6 -0.000000234 -0.000001227 -0.000002025 27 6 -0.000000050 0.000001155 -0.000000514 28 6 0.000000699 -0.000000138 -0.000002471 29 6 -0.000000466 0.000002306 -0.000001290 30 6 -0.000000468 0.000000979 -0.000000692 31 6 -0.000000017 0.000002292 -0.000001446 32 1 0.000000327 -0.000001510 -0.000001936 33 1 0.000000207 -0.000001412 0.000001496 34 1 0.000000480 -0.000002463 0.000001112 35 1 -0.000000335 0.000001892 -0.000002442 36 1 -0.000000209 0.000001406 -0.000002764 37 1 0.000000165 0.000000547 -0.000004061 38 1 -0.000000288 0.000001534 0.000001803 39 1 -0.000000825 0.000002856 0.000000680 40 1 0.000000346 -0.000001574 0.000000028 41 1 -0.000000756 0.000003466 0.000001031 42 1 0.000000577 -0.000003244 0.000003550 43 1 0.000000804 -0.000003854 -0.000001991 44 1 -0.000000710 0.000001063 0.000006297 45 1 0.000000679 -0.000002399 -0.000002452 46 1 -0.000000462 0.000002017 -0.000000776 47 1 0.000000278 -0.000001032 -0.000002240 48 1 -0.000000587 0.000003386 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006297 RMS 0.000001747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000907 RMS 0.000000182 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 18 20 DE= 3.87D-11 DEPred=-3.29D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 5.24D-05 DXMaxT set to 8.15D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00252 0.00423 0.00507 0.00542 Eigenvalues --- 0.00835 0.00948 0.01243 0.01427 0.01485 Eigenvalues --- 0.01546 0.01797 0.01912 0.02084 0.02096 Eigenvalues --- 0.02113 0.02148 0.02157 0.02180 0.02187 Eigenvalues --- 0.02194 0.02197 0.02202 0.02211 0.02229 Eigenvalues --- 0.02237 0.02260 0.02273 0.02283 0.02308 Eigenvalues --- 0.02445 0.02502 0.02520 0.02797 0.04057 Eigenvalues --- 0.04881 0.05067 0.05266 0.05633 0.05646 Eigenvalues --- 0.05716 0.05864 0.06694 0.06745 0.07033 Eigenvalues --- 0.07753 0.08478 0.08538 0.09281 0.12376 Eigenvalues --- 0.14870 0.15375 0.15809 0.15937 0.15993 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16024 0.16063 0.16157 0.16277 0.17127 Eigenvalues --- 0.17469 0.19442 0.20527 0.21626 0.22028 Eigenvalues --- 0.22584 0.22737 0.23466 0.23974 0.24009 Eigenvalues --- 0.24187 0.24396 0.24894 0.24989 0.25038 Eigenvalues --- 0.25248 0.25508 0.25971 0.26602 0.27622 Eigenvalues --- 0.28445 0.28783 0.29450 0.30645 0.31530 Eigenvalues --- 0.32561 0.33717 0.33740 0.34092 0.34521 Eigenvalues --- 0.34562 0.34574 0.34694 0.34906 0.35221 Eigenvalues --- 0.35476 0.35486 0.35556 0.35566 0.35636 Eigenvalues --- 0.35649 0.35729 0.35919 0.36101 0.36320 Eigenvalues --- 0.37101 0.40109 0.40448 0.41910 0.42640 Eigenvalues --- 0.43178 0.43656 0.44484 0.45836 0.46436 Eigenvalues --- 0.46716 0.47170 0.47426 0.47581 0.47837 Eigenvalues --- 0.48032 0.49090 0.49503 0.51719 0.52426 Eigenvalues --- 0.53062 0.53374 0.54833 0.56848 0.62081 Eigenvalues --- 0.65127 0.66353 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.21673906D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19756 0.80244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 -0.00000 0.00000 0.00000 3.29672 R2 3.24140 -0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 0.00000 -0.00000 0.00000 0.00000 2.55381 R4 2.53299 0.00000 0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 0.00000 -0.00000 0.00000 0.00000 2.74180 R9 2.53493 0.00000 -0.00000 0.00000 0.00000 2.53493 R10 2.44974 -0.00000 -0.00000 0.00000 -0.00000 2.44974 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 -0.00000 0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84884 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R41 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71731 0.00000 0.00000 0.00000 0.00000 2.71731 A1 1.56115 0.00000 0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 0.00000 -0.00000 0.00000 0.00000 1.87578 A3 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92930 0.00000 -0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94882 0.00000 0.00000 -0.00000 -0.00000 1.94882 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A19 1.91102 -0.00000 -0.00000 -0.00000 -0.00000 1.91102 A20 1.88193 -0.00000 -0.00000 0.00000 0.00000 1.88193 A21 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87772 0.00000 -0.00000 0.00000 0.00000 1.87772 A24 1.89414 0.00000 0.00000 -0.00000 -0.00000 1.89414 A25 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A26 1.91134 -0.00000 -0.00000 0.00000 0.00000 1.91134 A27 2.13222 -0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11552 0.00000 -0.00000 0.00000 0.00000 2.11552 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91789 0.00000 -0.00000 0.00000 0.00000 1.91790 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91862 0.00000 0.00000 -0.00000 -0.00000 1.91862 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 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0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21849 0.00000 -0.00000 0.00000 0.00000 2.21849 A57 1.92124 0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A59 2.25227 0.00000 -0.00000 0.00000 0.00000 2.25227 A60 2.06664 0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 0.00000 -0.00000 2.08191 A62 2.13464 -0.00000 0.00000 -0.00000 -0.00000 2.13464 A63 2.11791 0.00000 -0.00000 0.00000 0.00000 2.11791 A64 2.08540 -0.00000 0.00000 -0.00000 -0.00000 2.08540 A65 2.07988 -0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09990 0.00000 -0.00000 0.00000 0.00000 2.09990 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 0.00000 -0.00000 0.00000 0.00000 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-3.13882 D115 3.13973 -0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13411 -0.00000 -0.00000 0.00000 0.00000 3.13411 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D124 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.842105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757948 -1.550520 2.613068 2 9 0 -3.555523 -0.924590 1.740339 3 9 0 -6.938716 -0.986793 -1.491407 4 8 0 -0.783477 0.306985 -1.221699 5 7 0 -2.204004 2.004670 0.784580 6 7 0 1.569257 -1.036864 0.238641 7 7 0 -1.994848 2.742640 -0.325199 8 7 0 -3.829970 3.466274 0.764824 9 7 0 8.696979 0.780093 -1.731269 10 6 0 -1.506694 -0.179422 -0.116601 11 6 0 -0.867540 -1.537760 0.291069 12 6 0 -1.387924 0.834105 1.047063 13 6 0 -2.976268 -0.397494 -0.489798 14 6 0 -0.783512 -2.491103 -0.903627 15 6 0 0.498782 -1.349401 0.899640 16 6 0 -3.934642 -0.764497 0.453104 17 6 0 -3.420268 -0.237420 -1.803051 18 6 0 2.669184 -0.932586 1.066589 19 6 0 -5.270052 -0.968633 0.152803 20 6 0 -4.752015 -0.433228 -2.158161 21 6 0 -3.306852 2.438565 1.412986 22 6 0 2.416319 -1.173631 2.389620 23 6 0 -5.651791 -0.795568 -1.169015 24 6 0 3.973979 -0.574155 0.479388 25 6 0 -2.993696 3.608035 -0.292536 26 6 0 5.158148 -0.666362 1.223085 27 6 0 4.034398 -0.132087 -0.848520 28 6 0 6.375424 -0.316910 0.660533 29 6 0 5.247223 0.218374 -1.422457 30 6 0 6.421094 0.127631 -0.666471 31 6 0 7.681766 0.489028 -1.256190 32 1 0 -1.519412 -1.969321 1.057777 33 1 0 -0.343624 1.144377 1.132034 34 1 0 -1.719059 0.407367 1.993676 35 1 0 -0.125260 -2.073274 -1.666049 36 1 0 -1.773597 -2.651032 -1.336495 37 1 0 -0.383523 -3.455314 -0.582995 38 1 0 -1.026651 1.241807 -1.341620 39 1 0 -2.695060 0.039580 -2.559103 40 1 0 -5.980300 -1.249250 0.920266 41 1 0 -5.093565 -0.309980 -3.178692 42 1 0 -3.674922 1.985508 2.323055 43 1 0 3.095628 -1.143304 3.228580 44 1 0 -3.115235 4.364810 -1.054123 45 1 0 5.135396 -1.024822 2.246380 46 1 0 3.117562 -0.064905 -1.422069 47 1 0 7.289609 -0.391464 1.238440 48 1 0 5.290904 0.562657 -2.449617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445163 0.000000 3 F 8.740889 4.679107 0.000000 4 O 4.531198 4.239656 6.295520 0.000000 5 N 4.975530 3.364616 6.045367 2.987505 0.000000 6 N 2.561244 5.341448 8.682233 3.077967 4.877138 7 N 5.885791 4.488956 6.301630 2.864184 1.349058 8 N 7.045085 4.506288 5.880874 4.817520 2.186422 9 N 9.345225 12.848416 15.737038 9.505921 11.254355 10 C 3.802579 2.863773 5.661166 1.407436 2.463458 11 C 2.834441 3.114741 6.351375 2.387177 3.818180 12 C 3.569815 2.876130 6.369520 2.406344 1.450898 13 C 4.990152 2.363657 4.129345 2.416671 2.826804 14 C 3.953219 4.138666 6.363565 2.816108 5.007975 15 C 1.744550 4.162286 7.820803 2.981254 4.309069 16 C 5.225292 1.351420 3.585387 3.725973 3.282265 17 C 6.219633 3.611939 3.610838 2.754454 3.633469 18 C 2.535007 6.261068 9.942737 4.323617 5.696925 19 C 6.536687 2.337053 2.342690 4.862696 4.317444 20 C 7.373782 4.107472 2.352160 4.144173 4.592976 21 C 5.820275 3.388187 5.775726 4.225236 1.341429 22 C 1.715275 6.012194 10.129854 5.047033 5.833106 23 C 7.480566 3.588220 1.340402 4.991882 4.852329 24 C 3.981047 7.642395 11.096901 5.128693 6.701564 25 C 7.009141 4.999292 6.173566 4.079871 2.086762 26 C 4.698462 8.732828 12.401824 6.498252 7.843977 27 C 4.972894 8.058359 11.025110 4.852212 6.793409 28 C 6.073732 10.007945 13.503551 7.428452 8.888852 29 C 6.290314 9.423268 12.245582 6.034691 7.973873 30 C 6.755945 10.316627 13.431566 7.228159 8.945454 31 C 8.189638 11.715552 14.696662 8.467270 10.207368 32 H 2.789389 2.388117 6.068983 3.304418 4.041770 33 H 3.266404 3.868715 7.410773 2.536681 2.078904 34 H 3.217535 2.282737 6.429176 3.350228 2.061179 35 H 4.400474 4.968868 6.901747 2.509248 5.191953 36 H 4.818599 3.952564 5.428825 3.121438 5.134176 37 H 3.891788 4.675899 7.063240 3.837030 5.915728 38 H 5.159597 4.537283 6.319937 0.973349 2.547322 39 H 6.418960 4.489456 4.494667 2.348256 3.909339 40 H 6.954159 2.580207 2.608373 5.832396 4.986664 41 H 8.326081 5.190393 2.590287 4.773607 5.423531 42 H 5.677846 2.970267 5.834127 4.872696 2.128584 43 H 2.451414 6.819128 11.090123 6.079126 6.630911 44 H 7.964984 5.998385 6.591652 4.683067 3.127528 45 H 4.424124 8.706216 12.639489 6.988157 8.073504 46 H 4.904810 7.434375 10.098683 3.923844 6.121397 47 H 6.774630 10.869821 14.500059 8.468461 9.801843 48 H 7.116459 9.900854 12.364569 6.202520 8.289335 6 7 8 9 10 6 N 0.000000 7 N 5.225458 0.000000 8 N 7.050303 2.253768 0.000000 9 N 7.614873 10.961012 13.052605 0.000000 10 C 3.212923 2.969892 4.411986 10.375103 0.000000 11 C 2.488297 4.469053 5.834449 10.047005 1.555568 12 C 3.591517 2.427750 3.601605 10.460751 1.547726 13 C 4.647710 3.294043 4.151095 11.797993 1.531822 14 C 2.992509 5.403145 6.896011 10.063072 2.546815 15 C 1.296347 4.946031 6.476650 8.869434 2.534467 16 C 5.514806 4.082715 4.243530 12.911819 2.561602 17 C 5.450044 3.618926 4.525393 12.160105 2.551322 18 C 1.380656 6.098980 7.853663 6.862623 4.405127 19 C 6.840188 4.972826 4.702851 14.201610 3.854646 20 C 6.787305 4.587794 4.959851 13.510359 3.842459 21 C 6.101978 2.198887 1.322858 12.519138 3.526197 22 C 2.315800 6.493521 7.948887 7.761795 4.760212 23 C 7.360928 5.157923 5.022157 14.445970 4.320769 24 C 2.460640 6.875710 8.792506 5.387738 5.527096 25 C 6.532823 1.321996 1.355530 12.113591 4.072710 26 C 3.739858 8.073650 9.903279 4.831539 6.815569 27 C 2.842087 6.699979 8.797691 4.832285 5.589422 28 C 4.878070 8.966268 10.884549 3.509095 7.921529 29 C 4.226382 7.747483 9.885772 3.508804 6.890493 30 C 5.071055 8.819457 10.875636 2.595988 7.952764 31 C 6.475001 9.979097 12.061035 1.158048 9.282957 32 H 3.328714 4.933684 5.913560 10.941330 2.140809 33 H 3.035635 2.721123 4.204837 9.490190 2.159691 34 H 3.997371 3.302536 3.914452 11.068333 2.200611 35 H 2.751977 5.337252 7.093702 9.272424 2.809950 36 H 4.032526 5.492118 6.787167 11.025490 2.769157 37 H 3.215172 6.409170 7.848758 10.085272 3.494353 38 H 3.798461 2.054998 4.152584 9.742381 1.936751 39 H 5.212534 3.575913 4.907009 11.446057 2.725068 40 H 7.583240 5.776694 5.185002 15.052288 4.715164 41 H 7.523278 5.202206 5.604291 13.909075 4.717954 42 H 6.401634 3.226321 2.155178 13.074956 3.916638 43 H 3.358702 7.324129 8.676532 7.724939 5.770673 44 H 7.265933 2.101911 2.150996 12.362730 4.910845 45 H 4.092494 8.464465 10.136210 5.635981 7.100404 46 H 2.469799 5.934826 8.094438 5.651506 4.806360 47 H 5.842822 9.923141 11.779282 3.488897 8.902586 48 H 4.861672 7.896053 10.097226 3.487785 7.225025 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902244 3.059841 0.000000 15 C 1.507538 2.889479 3.861687 2.489885 0.000000 16 C 3.167224 3.064977 1.393641 3.840769 4.494079 17 C 3.548611 3.660838 1.395491 3.583369 4.888762 18 C 3.670978 4.425121 5.880458 4.269875 2.216360 19 C 4.441299 4.372697 2.449608 4.854173 5.829424 20 C 4.723120 4.816295 2.436799 4.643029 6.144947 21 C 4.797927 2.527939 3.431196 6.002963 5.393983 22 C 3.914107 4.506187 6.162258 4.777042 2.434725 23 C 5.056852 5.074189 2.788947 5.161919 6.512727 24 C 4.940071 5.572742 7.019719 5.312357 3.585333 25 C 5.598244 3.473862 4.010422 6.515967 6.180199 26 C 6.159294 6.718143 8.317149 6.569315 4.720260 27 C 5.225282 5.824803 7.024852 5.364723 4.127771 28 C 7.354421 7.857723 9.422520 7.643564 5.971443 29 C 6.588665 7.106535 8.299093 6.631758 5.513415 30 C 7.537546 8.025962 9.413680 7.669443 6.301437 31 C 8.921464 9.363938 10.722265 8.981448 7.721573 32 H 1.094999 2.806528 2.643493 2.158914 2.117171 33 H 2.859295 1.092727 3.455216 4.189765 2.642458 34 H 2.721668 1.089877 2.897588 4.203658 3.033474 35 H 2.160570 4.172307 3.509992 1.090488 2.737915 36 H 2.170087 4.239843 2.691049 1.092346 3.443580 37 H 2.162238 4.697343 4.010146 1.092017 2.722414 38 H 3.227535 2.450009 2.685873 3.766373 3.750273 39 H 3.735146 3.917181 2.133574 3.577566 4.908441 40 H 5.159403 5.044439 3.426073 5.645829 6.479888 41 H 5.604103 5.735652 3.423559 5.339454 6.999108 42 H 4.942042 2.860811 3.752193 6.229909 5.528791 43 H 4.948866 5.363898 7.158944 5.825755 3.494289 44 H 6.457708 4.456956 4.797636 7.243143 7.037791 45 H 6.334160 6.888227 8.583665 6.863381 4.839138 46 H 4.580958 5.215768 6.173694 4.623158 3.728038 47 H 8.291597 8.765742 10.410335 8.612330 6.866423 48 H 7.060421 7.543686 8.550375 6.972379 6.151254 16 17 18 19 20 16 C 0.000000 17 C 2.373315 0.000000 18 C 6.634390 6.767534 0.000000 19 C 1.383897 2.789576 7.991731 0.000000 20 C 2.756182 1.392118 8.106945 2.428081 0.000000 21 C 3.402220 4.185290 6.870054 4.129312 4.805079 22 C 6.652232 7.247119 1.368376 8.007850 8.521474 23 C 2.362379 2.386048 8.617153 1.386679 1.385387 24 C 7.910955 7.745825 1.475049 9.258206 9.116989 25 C 4.534357 4.153449 7.384623 5.130888 4.785817 26 C 9.125860 9.106630 2.508049 10.487336 10.473705 27 C 8.099368 7.516267 2.484402 9.395490 8.888582 28 C 10.321861 10.101047 3.778909 11.674743 11.479480 29 C 9.422866 8.687808 3.763821 10.700631 10.047418 30 C 10.454214 9.913500 4.266660 11.770977 11.286189 31 C 11.808215 11.139208 5.704584 13.109524 12.500520 32 H 2.765966 3.846696 4.315001 3.985932 4.811607 33 H 4.123124 4.470998 3.659927 5.449165 5.722598 34 H 2.942012 4.210107 4.680987 4.229863 5.209911 35 H 4.551384 3.774415 4.071535 5.567525 4.933435 36 H 3.381093 2.958838 5.335370 4.156160 3.803256 37 H 4.574325 4.589685 4.290024 5.532011 5.540566 38 H 3.962663 2.851391 4.917993 5.012564 4.165431 39 H 3.355069 1.083638 6.547203 3.873178 2.148340 40 H 2.153589 3.872211 8.656515 1.082680 3.413398 41 H 3.839222 2.167389 8.869629 3.400563 1.083203 42 H 3.335670 4.693719 7.095185 3.997672 5.204969 43 H 7.567791 8.282201 2.213699 8.914904 9.544982 44 H 5.408599 4.672735 8.125227 5.877544 5.188363 45 H 9.249281 9.498278 2.735437 10.614121 10.840242 46 H 7.330707 6.551193 2.673450 8.581900 7.912504 47 H 11.257873 11.134445 4.655177 12.619699 12.511568 48 H 9.762060 8.771699 4.633884 10.984135 10.096383 21 22 23 24 25 21 C 0.000000 22 C 6.837869 0.000000 23 C 4.756583 8.826166 0.000000 24 C 7.934645 2.536664 9.768404 0.000000 25 C 2.091538 7.702373 5.217797 8.163031 0.000000 26 C 9.018473 3.022541 11.072200 1.401372 9.328458 27 C 8.100408 3.766769 9.714174 1.400862 7.980710 28 C 10.094815 4.404342 12.174985 2.421967 10.202644 29 C 9.281227 4.948094 10.949010 2.422038 8.982164 30 C 10.212614 5.202999 12.118556 2.791750 10.044467 31 C 11.474969 6.616744 13.395579 4.229690 11.163437 32 H 4.769756 4.230473 4.838683 5.697224 5.924843 33 H 3.245701 3.817325 6.102036 4.692653 3.888687 34 H 2.642736 4.444961 5.188068 5.972197 4.134700 35 H 6.321366 4.870054 5.694043 4.863539 6.510893 36 H 5.984522 5.798452 4.302462 6.375381 6.461765 37 H 6.875144 4.677781 5.930626 5.330812 7.535800 38 H 3.770862 5.622325 5.056937 5.623174 3.250981 39 H 4.680482 7.217198 3.372251 7.354263 4.237969 40 H 4.581493 8.524548 2.163062 9.986881 5.829572 41 H 5.641839 9.388841 2.141545 9.781190 5.300017 42 H 1.081185 6.862055 4.882309 8.273854 3.152456 43 H 7.557640 1.079924 9.796791 2.941681 8.488425 44 H 3.135883 8.551711 5.751245 8.775077 1.080506 45 H 9.163031 2.726911 11.317283 2.162002 9.694926 46 H 7.455064 4.031127 8.803377 2.146701 7.218989 47 H 10.969253 5.068132 13.169623 3.406309 11.139400 48 H 9.610418 5.890344 11.100779 3.406714 9.086359 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805500 6.152577 8.075685 7.531595 8.391774 33 H 5.792802 4.971823 6.892262 6.216146 7.073175 34 H 7.003048 6.439826 8.235442 7.761107 8.568356 35 H 6.183922 4.662544 7.124373 5.845902 6.978387 36 H 7.651108 6.349489 8.708777 7.585038 8.678874 37 H 6.461447 5.534651 7.555085 6.775396 7.690726 38 H 6.962080 5.267347 7.824892 6.357315 7.560828 39 H 8.745066 6.945586 9.631554 8.025198 9.310965 40 H 11.157799 10.230876 12.393572 11.562852 12.578080 41 H 11.162448 9.422369 12.094519 10.502162 11.793647 42 H 9.287920 8.600971 10.443876 9.836477 10.691983 43 H 2.916071 4.304253 4.246746 5.302422 5.276876 44 H 9.947221 8.448763 10.720594 9.341268 10.442486 45 H 1.084502 3.404054 2.133945 3.875359 3.386129 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875446 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398808 3.329130 0.000000 34 H 9.947051 2.562111 1.782536 0.000000 35 H 8.226970 3.061649 4.269687 4.699719 0.000000 36 H 9.963449 2.502374 4.748008 4.521815 1.777477 37 H 9.003328 2.488082 4.909183 4.831479 1.774751 38 H 8.741310 4.038720 2.568069 3.507124 3.450727 39 H 10.467956 4.301123 4.513792 4.670722 3.444644 40 H 13.943121 4.520723 6.127513 4.696250 6.453645 41 H 12.943860 5.785814 6.577191 6.217335 5.484646 42 H 12.001033 4.678442 3.636423 2.534643 6.707216 43 H 6.618938 5.166555 4.632219 5.206802 5.932652 44 H 11.473349 6.864982 4.778315 5.186496 7.124838 45 H 4.587346 6.825784 5.997237 7.007038 6.639341 46 H 4.600687 5.592670 4.468289 5.939971 3.822167 47 H 2.674366 8.951040 7.786936 9.075495 8.139092 48 H 2.673183 8.068031 6.701830 8.300997 6.074286 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963855 4.801257 0.000000 39 H 3.095684 4.632764 2.389812 0.000000 40 H 4.975370 6.200841 5.988333 4.955794 0.000000 41 H 4.460538 6.230190 4.724686 2.501780 4.297671 42 H 6.205226 6.991493 4.582168 5.346235 4.212629 43 H 6.842698 5.654908 6.600657 8.272156 9.365469 44 H 7.148549 8.296900 3.768021 4.598817 6.604883 45 H 7.950833 6.661165 7.482124 9.248874 11.196769 46 H 5.533426 4.945353 4.346086 5.923710 9.468912 47 H 9.689048 8.460600 8.859146 10.691153 13.301410 48 H 7.840537 7.199131 6.449838 8.003826 11.902905 41 42 43 44 45 41 H 0.000000 42 H 6.127889 0.000000 43 H 10.431224 7.513307 0.000000 44 H 5.502839 4.168891 9.341075 0.000000 45 H 11.600605 9.310728 2.267026 10.392996 0.000000 46 H 8.400499 8.022965 4.774093 7.655423 4.295418 47 H 13.147649 11.271527 4.702701 11.667851 2.461244 48 H 10.446542 10.256165 6.322299 9.330966 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894076 0.0617380 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6556118516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2286 1739. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000000836 -0.000003354 -0.000001787 2 9 0.000000499 -0.000002371 0.000000009 3 9 -0.000000479 0.000001246 0.000000515 4 8 -0.000000402 0.000001257 0.000000520 5 7 0.000000225 -0.000001159 0.000003641 6 7 -0.000000428 -0.000000404 -0.000001274 7 7 -0.000000676 0.000000541 0.000004281 8 7 0.000000027 -0.000001126 0.000005665 9 7 -0.000000706 0.000002685 -0.000001001 10 6 -0.000000126 -0.000000001 0.000000231 11 6 0.000000350 -0.000000425 -0.000001503 12 6 0.000000337 -0.000001583 0.000001403 13 6 -0.000000078 0.000000220 0.000000488 14 6 -0.000000056 0.000001178 -0.000002586 15 6 0.000000468 -0.000000765 -0.000002364 16 6 0.000000606 -0.000000796 -0.000000118 17 6 -0.000000403 0.000001901 0.000000749 18 6 0.000000912 -0.000001176 -0.000001352 19 6 -0.000000325 -0.000000600 -0.000000054 20 6 -0.000000370 0.000002248 0.000000600 21 6 0.000000013 -0.000001842 0.000003327 22 6 0.000000468 -0.000002550 -0.000002135 23 6 -0.000000068 0.000001008 0.000001013 24 6 0.000000119 -0.000000464 -0.000001589 25 6 -0.000000158 -0.000000110 0.000004736 26 6 0.000000215 -0.000001039 -0.000002144 27 6 -0.000000065 0.000001353 -0.000001056 28 6 0.000000148 -0.000000280 -0.000002137 29 6 -0.000000388 0.000002051 -0.000000930 30 6 -0.000000299 0.000001197 -0.000001120 31 6 -0.000000032 0.000002219 -0.000001425 32 1 0.000000394 -0.000001509 -0.000001866 33 1 0.000000225 -0.000001457 0.000001634 34 1 0.000000407 -0.000002534 0.000001062 35 1 -0.000000293 0.000001966 -0.000002431 36 1 -0.000000188 0.000001442 -0.000002734 37 1 0.000000138 0.000000606 -0.000004103 38 1 -0.000000450 0.000001491 0.000001878 39 1 -0.000000645 0.000002927 0.000000798 40 1 0.000000401 -0.000001587 0.000000124 41 1 -0.000000766 0.000003476 0.000001013 42 1 0.000000462 -0.000003186 0.000003471 43 1 0.000000913 -0.000003716 -0.000002024 44 1 -0.000000707 0.000001092 0.000006317 45 1 0.000000648 -0.000002394 -0.000002279 46 1 -0.000000357 0.000001946 -0.000000798 47 1 0.000000305 -0.000000984 -0.000002135 48 1 -0.000000649 0.000003363 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006317 RMS 0.000001718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000680 RMS 0.000000117 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -2.77D-11 DEPred=-2.84D-11 R= 9.76D-01 Trust test= 9.76D-01 RLast= 4.76D-05 DXMaxT set to 8.15D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00095 0.00271 0.00445 0.00472 0.00519 Eigenvalues --- 0.00761 0.00941 0.01263 0.01402 0.01480 Eigenvalues --- 0.01546 0.01803 0.01887 0.02082 0.02098 Eigenvalues --- 0.02129 0.02147 0.02152 0.02179 0.02186 Eigenvalues --- 0.02192 0.02197 0.02206 0.02213 0.02229 Eigenvalues --- 0.02237 0.02261 0.02273 0.02282 0.02304 Eigenvalues --- 0.02439 0.02498 0.02522 0.02811 0.04048 Eigenvalues --- 0.04879 0.05093 0.05277 0.05640 0.05645 Eigenvalues --- 0.05715 0.05795 0.06722 0.06886 0.07066 Eigenvalues --- 0.07735 0.08482 0.08543 0.09258 0.12374 Eigenvalues --- 0.14391 0.14885 0.15897 0.15948 0.15994 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16022 0.16060 0.16169 0.16276 0.17168 Eigenvalues --- 0.17731 0.19387 0.20129 0.20666 0.22029 Eigenvalues --- 0.22489 0.22721 0.23438 0.23923 0.24107 Eigenvalues --- 0.24308 0.24638 0.24890 0.24964 0.25017 Eigenvalues --- 0.25350 0.25433 0.25992 0.26822 0.27694 Eigenvalues --- 0.28163 0.28696 0.29539 0.30477 0.31411 Eigenvalues --- 0.32385 0.33545 0.33768 0.34129 0.34528 Eigenvalues --- 0.34554 0.34573 0.34719 0.34903 0.35192 Eigenvalues --- 0.35472 0.35488 0.35546 0.35610 0.35627 Eigenvalues --- 0.35645 0.35726 0.35920 0.36110 0.36345 Eigenvalues --- 0.37083 0.40031 0.40658 0.41918 0.42644 Eigenvalues --- 0.43092 0.43324 0.44321 0.45773 0.46206 Eigenvalues --- 0.46712 0.47037 0.47370 0.47504 0.47615 Eigenvalues --- 0.48175 0.48905 0.49632 0.50884 0.52549 Eigenvalues --- 0.53158 0.53412 0.54799 0.56829 0.61495 Eigenvalues --- 0.65270 0.66837 1.30447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.47182172D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65193 0.34807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 -0.00000 0.00000 0.00000 3.29672 R2 3.24140 -0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 0.00000 -0.00000 0.00000 0.00000 2.55381 R4 2.53299 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74180 0.00000 -0.00000 0.00000 0.00000 2.74180 R9 2.53493 -0.00000 -0.00000 0.00000 0.00000 2.53493 R10 2.44974 -0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 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-3.13882 D115 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13411 0.00000 -0.00000 0.00000 0.00000 3.13411 D120 -0.00436 0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.071426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757948 -1.550529 2.613067 2 9 0 -3.555529 -0.924569 1.740342 3 9 0 -6.938715 -0.986788 -1.491411 4 8 0 -0.783477 0.306979 -1.221700 5 7 0 -2.203999 2.004670 0.784584 6 7 0 1.569256 -1.036871 0.238640 7 7 0 -1.994842 2.742643 -0.325194 8 7 0 -3.829964 3.466276 0.764830 9 7 0 8.696973 0.780110 -1.731267 10 6 0 -1.506693 -0.179425 -0.116600 11 6 0 -0.867541 -1.537764 0.291069 12 6 0 -1.387920 0.834103 1.047063 13 6 0 -2.976267 -0.397495 -0.489798 14 6 0 -0.783517 -2.491107 -0.903627 15 6 0 0.498781 -1.349406 0.899638 16 6 0 -3.934644 -0.764486 0.453104 17 6 0 -3.420264 -0.237431 -1.803053 18 6 0 2.669183 -0.932591 1.066589 19 6 0 -5.270055 -0.968620 0.152803 20 6 0 -4.752010 -0.433238 -2.158165 21 6 0 -3.306848 2.438564 1.412988 22 6 0 2.416318 -1.173635 2.389619 23 6 0 -5.651790 -0.795565 -1.169017 24 6 0 3.973978 -0.574158 0.479387 25 6 0 -2.993689 3.608038 -0.292530 26 6 0 5.158146 -0.666361 1.223084 27 6 0 4.034395 -0.132089 -0.848521 28 6 0 6.375421 -0.316905 0.660533 29 6 0 5.247220 0.218377 -1.422457 30 6 0 6.421090 0.127637 -0.666471 31 6 0 7.681762 0.489040 -1.256189 32 1 0 -1.519413 -1.969324 1.057778 33 1 0 -0.343619 1.144373 1.132032 34 1 0 -1.719054 0.407366 1.993677 35 1 0 -0.125267 -2.073277 -1.666051 36 1 0 -1.773603 -2.651036 -1.336492 37 1 0 -0.383526 -3.455318 -0.582996 38 1 0 -1.026651 1.241801 -1.341624 39 1 0 -2.695053 0.039560 -2.559106 40 1 0 -5.980306 -1.249227 0.920266 41 1 0 -5.093557 -0.309998 -3.178697 42 1 0 -3.674918 1.985504 2.323055 43 1 0 3.095627 -1.143307 3.228580 44 1 0 -3.115227 4.364816 -1.054115 45 1 0 5.135396 -1.024821 2.246380 46 1 0 3.117559 -0.064909 -1.422070 47 1 0 7.289607 -0.391456 1.238440 48 1 0 5.290900 0.562661 -2.449617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445173 0.000000 3 F 8.740891 4.679107 0.000000 4 O 4.531200 4.239655 6.295516 0.000000 5 N 4.975532 3.364603 6.045371 2.987509 0.000000 6 N 2.561244 5.341455 8.682232 3.077967 4.877138 7 N 5.885793 4.488946 6.301635 2.864191 1.349058 8 N 7.045087 4.506269 5.880879 4.817524 2.186423 9 N 9.345225 12.848417 15.737033 9.505917 11.254343 10 C 3.802580 2.863774 5.661166 1.407436 2.463460 11 C 2.834441 3.114752 6.351374 2.387176 3.818181 12 C 3.569816 2.876125 6.369523 2.406345 1.450898 13 C 4.990152 2.363657 4.129345 2.416669 2.826808 14 C 3.953219 4.138679 6.363562 2.816106 5.007976 15 C 1.744551 4.162295 7.820802 2.981254 4.309070 16 C 5.225297 1.351420 3.585387 3.725971 3.282261 17 C 6.219630 3.611939 3.610838 2.754450 3.633480 18 C 2.535008 6.261074 9.942736 4.323617 5.696923 19 C 6.536692 2.337053 2.342690 4.862693 4.317441 20 C 7.373780 4.107472 2.352160 4.144169 4.592986 21 C 5.820276 3.388166 5.775728 4.225238 1.341429 22 C 1.715275 6.012200 10.129854 5.047032 5.833102 23 C 7.480567 3.588220 1.340402 4.991878 4.852334 24 C 3.981047 7.642400 11.096899 5.128692 6.701559 25 C 7.009144 4.999277 6.173571 4.079876 2.086762 26 C 4.698462 8.732833 12.401823 6.498250 7.843970 27 C 4.972894 8.058362 11.025106 4.852210 6.793403 28 C 6.073732 10.007948 13.503549 7.428450 8.888844 29 C 6.290314 9.423270 12.245578 6.034688 7.973865 30 C 6.755945 10.316629 13.431562 7.228156 8.945444 31 C 8.189639 11.715554 14.696657 8.467267 10.207357 32 H 2.789389 2.388132 6.068984 3.304418 4.041772 33 H 3.266407 3.868712 7.410775 2.536683 2.078904 34 H 3.217535 2.282733 6.429180 3.350229 2.061179 35 H 4.400476 4.968877 6.901741 2.509245 5.191954 36 H 4.818598 3.952576 5.428821 3.121438 5.134179 37 H 3.891787 4.675916 7.063240 3.837028 5.915730 38 H 5.159601 4.537278 6.319932 0.973349 2.547327 39 H 6.418955 4.489456 4.494666 2.348253 3.909355 40 H 6.954166 2.580207 2.608373 5.832394 4.986657 41 H 8.326078 5.190392 2.590287 4.773603 5.423544 42 H 5.677846 2.970242 5.834127 4.872696 2.128583 43 H 2.451413 6.819133 11.090123 6.079126 6.630905 44 H 7.964986 5.998371 6.591658 4.683074 3.127529 45 H 4.424124 8.706222 12.639488 6.988156 8.073498 46 H 4.904810 7.434378 10.098679 3.923842 6.121393 47 H 6.774630 10.869825 14.500057 8.468458 9.801834 48 H 7.116459 9.900854 12.364563 6.202517 8.289327 6 7 8 9 10 6 N 0.000000 7 N 5.225460 0.000000 8 N 7.050303 2.253768 0.000000 9 N 7.614874 10.960998 13.052591 0.000000 10 C 3.212923 2.969896 4.411988 10.375099 0.000000 11 C 2.488298 4.469057 5.834450 10.047006 1.555568 12 C 3.591515 2.427750 3.601606 10.460741 1.547727 13 C 4.647709 3.294049 4.151098 11.797989 1.531821 14 C 2.992510 5.403150 6.896013 10.063078 2.546815 15 C 1.296347 4.946033 6.476650 8.869434 2.534467 16 C 5.514808 4.082712 4.243522 12.911817 2.561602 17 C 5.450039 3.618942 4.525408 12.160098 2.551321 18 C 1.380657 6.098978 7.853661 6.862623 4.405126 19 C 6.840190 4.972824 4.702844 14.201607 3.854646 20 C 6.787301 4.587808 4.959866 13.510352 3.842458 21 C 6.101977 2.198886 1.322857 12.519126 3.526197 22 C 2.315800 6.493518 7.948883 7.761795 4.760211 23 C 7.360927 5.157929 5.022162 14.445965 4.320768 24 C 2.460640 6.875705 8.792502 5.387738 5.527094 25 C 6.532824 1.321996 1.355530 12.113577 4.072713 26 C 3.739858 8.073643 9.903272 4.831539 6.815567 27 C 2.842087 6.699974 8.797686 4.832285 5.589420 28 C 4.878070 8.966259 10.884540 3.509095 7.921526 29 C 4.226382 7.747474 9.885764 3.508804 6.890490 30 C 5.071055 8.819447 10.875626 2.595988 7.952761 31 C 6.475001 9.979085 12.061023 1.158048 9.282953 32 H 3.328714 4.933688 5.913561 10.941331 2.140809 33 H 3.035633 2.721123 4.204838 9.490178 2.159691 34 H 3.997369 3.302536 3.914452 11.068323 2.200611 35 H 2.751980 5.337256 7.093702 9.272432 2.809949 36 H 4.032527 5.492126 6.787170 11.025497 2.769158 37 H 3.215172 6.409175 7.848760 10.085279 3.494353 38 H 3.798462 2.055006 4.152589 9.742374 1.936751 39 H 5.212526 3.575936 4.907031 11.446048 2.725067 40 H 7.583244 5.776688 5.184988 15.052287 4.715164 41 H 7.523272 5.202224 5.604312 13.909066 4.717953 42 H 6.401632 3.226320 2.155178 13.074946 3.916636 43 H 3.358702 7.324124 8.676527 7.724940 5.770671 44 H 7.265935 2.101911 2.150995 12.362715 4.910849 45 H 4.092495 8.464459 10.136203 5.635981 7.100402 46 H 2.469799 5.934823 8.094434 5.651506 4.806358 47 H 5.842822 9.923130 11.779272 3.488897 8.902583 48 H 4.861672 7.896045 10.097217 3.487785 7.225021 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521247 2.530142 0.000000 14 C 1.530758 3.902244 3.059839 0.000000 15 C 1.507538 2.889479 3.861686 2.489886 0.000000 16 C 3.167228 3.064976 1.393640 3.840774 4.494083 17 C 3.548606 3.660842 1.395491 3.583358 4.888757 18 C 3.670979 4.425119 5.880457 4.269878 2.216361 19 C 4.441302 4.372697 2.449609 4.854177 5.829427 20 C 4.723115 4.816299 2.436799 4.643019 6.144943 21 C 4.797926 2.527940 3.431196 6.002962 5.393983 22 C 3.914107 4.506184 6.162256 4.777043 2.434725 23 C 5.056852 5.074191 2.788947 5.161917 6.512726 24 C 4.940072 5.572738 7.019717 5.312360 3.585333 25 C 5.598247 3.473863 4.010426 6.515970 6.180200 26 C 6.159294 6.718137 8.317147 6.569319 4.720260 27 C 5.225282 5.824798 7.024849 5.364725 4.127771 28 C 7.354421 7.857716 9.422517 7.643569 5.971443 29 C 6.588665 7.106527 8.299089 6.631762 5.513415 30 C 7.537546 8.025954 9.413676 7.669448 6.301437 31 C 8.921464 9.363929 10.722261 8.981454 7.721573 32 H 1.095000 2.806529 2.643493 2.158914 2.117171 33 H 2.859296 1.092727 3.455217 4.189765 2.642457 34 H 2.721668 1.089877 2.897590 4.203658 3.033473 35 H 2.160570 4.172306 3.509988 1.090488 2.737917 36 H 2.170087 4.239844 2.691047 1.092346 3.443580 37 H 2.162239 4.697343 4.010146 1.092017 2.722413 38 H 3.227535 2.450012 2.685871 3.766371 3.750274 39 H 3.735137 3.917187 2.133574 3.577549 4.908433 40 H 5.159409 5.044437 3.426073 5.645836 6.479894 41 H 5.604096 5.735657 3.423559 5.339441 6.999102 42 H 4.942039 2.860811 3.752191 6.229905 5.528789 43 H 4.948866 5.363894 7.158942 5.825757 3.494289 44 H 6.457713 4.456957 4.797642 7.243148 7.037793 45 H 6.334162 6.888222 8.583663 6.863385 4.839139 46 H 4.580957 5.215763 6.173691 4.623160 3.728037 47 H 8.291598 8.765734 10.410331 8.612334 6.866424 48 H 7.060421 7.543679 8.550371 6.972383 6.151253 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634392 6.767529 0.000000 19 C 1.383898 2.789576 7.991733 0.000000 20 C 2.756182 1.392118 8.106941 2.428080 0.000000 21 C 3.402210 4.185299 6.870052 4.129304 4.805088 22 C 6.652233 7.247114 1.368376 8.007852 8.521470 23 C 2.362379 2.386048 8.617152 1.386679 1.385387 24 C 7.910955 7.745820 1.475049 9.258207 9.116984 25 C 4.534351 4.153466 7.384622 5.130883 4.785833 26 C 9.125861 9.106624 2.508048 10.487337 10.473700 27 C 8.099367 7.516261 2.484402 9.395490 8.888576 28 C 10.321861 10.101041 3.778909 11.674744 11.479474 29 C 9.422865 8.687801 3.763821 10.700629 10.047411 30 C 10.454213 9.913493 4.266660 11.770976 11.286182 31 C 11.808213 11.139201 5.704584 13.109523 12.500513 32 H 2.765973 3.846692 4.315001 3.985938 4.811603 33 H 4.123123 4.471001 3.659924 5.449165 5.722601 34 H 2.942013 4.210111 4.680983 4.229865 5.209916 35 H 4.551385 3.774401 4.071540 5.567525 4.933422 36 H 3.381098 2.958827 5.335372 4.156164 3.803246 37 H 4.574333 4.589675 4.290025 5.532019 5.540557 38 H 3.962658 2.851390 4.917993 5.012559 4.165428 39 H 3.355069 1.083638 6.547196 3.873178 2.148339 40 H 2.153589 3.872210 8.656519 1.082680 3.413398 41 H 3.839221 2.167388 8.869623 3.400563 1.083203 42 H 3.335658 4.693725 7.095182 3.997662 5.204975 43 H 7.567792 8.282196 2.213699 8.914906 9.544979 44 H 5.408594 4.672754 8.125226 5.877539 5.188382 45 H 9.249283 9.498273 2.735437 10.614124 10.840238 46 H 7.330707 6.551186 2.673450 8.581899 7.912498 47 H 11.257873 11.134439 4.655177 12.619700 12.511563 48 H 9.762058 8.771691 4.633884 10.984133 10.096375 21 22 23 24 25 21 C 0.000000 22 C 6.837866 0.000000 23 C 4.756585 8.826166 0.000000 24 C 7.934640 2.536664 9.768402 0.000000 25 C 2.091538 7.702370 5.217802 8.163027 0.000000 26 C 9.018467 3.022541 11.072198 1.401372 9.328451 27 C 8.100403 3.766769 9.714171 1.400862 7.980705 28 C 10.094807 4.404342 12.174982 2.421967 10.202634 29 C 9.281220 4.948094 10.949006 2.422038 8.982156 30 C 10.212606 5.203000 12.118552 2.791750 10.044456 31 C 11.474959 6.616745 13.395575 4.229690 11.163424 32 H 4.769756 4.230473 4.838684 5.697225 5.924845 33 H 3.245703 3.817321 6.102038 4.692647 3.888688 34 H 2.642736 4.444956 5.188072 5.972192 4.134700 35 H 6.321364 4.870059 5.694036 4.863545 6.510895 36 H 5.984522 5.798453 4.302459 6.375384 6.461770 37 H 6.875144 4.677782 5.930625 5.330814 7.535803 38 H 3.770865 5.622325 5.056933 5.623173 3.250987 39 H 4.680496 7.217191 3.372251 7.354255 4.237994 40 H 4.581480 8.524552 2.163062 9.986884 5.829561 41 H 5.641852 9.388836 2.141545 9.781183 5.300039 42 H 1.081185 6.862051 4.882309 8.273850 3.152456 43 H 7.557635 1.079924 9.796790 2.941682 8.488420 44 H 3.135883 8.551709 5.751251 8.775073 1.080506 45 H 9.163026 2.726912 11.317282 2.162002 9.694920 46 H 7.455061 4.031127 8.803373 2.146701 7.218986 47 H 10.969244 5.068132 13.169621 3.406308 11.139389 48 H 9.610410 5.890344 11.100774 3.406714 9.086350 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805501 6.152577 8.075686 7.531595 8.391775 33 H 5.792795 4.971816 6.892253 6.216138 7.073165 34 H 7.003041 6.439820 8.235434 7.761099 8.568348 35 H 6.183929 4.662549 7.124380 5.845908 6.978394 36 H 7.651112 6.349493 8.708782 7.585043 8.678880 37 H 6.461451 5.534653 7.555089 6.775399 7.690731 38 H 6.962078 5.267344 7.824888 6.357310 7.560823 39 H 8.745058 6.945577 9.631545 8.025188 9.310956 40 H 11.157802 10.230877 12.393574 11.562852 12.578081 41 H 11.162441 9.422361 12.094511 10.502153 11.793638 42 H 9.287914 8.600966 10.443869 9.836470 10.691975 43 H 2.916072 4.304253 4.246747 5.302422 5.276877 44 H 9.947214 8.448758 10.720584 9.341260 10.442476 45 H 1.084502 3.404054 2.133945 3.875360 3.386129 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801001 0.000000 33 H 8.398798 3.329131 0.000000 34 H 9.947042 2.562112 1.782536 0.000000 35 H 8.226977 3.061649 4.269686 4.699718 0.000000 36 H 9.963456 2.502373 4.748009 4.521816 1.777477 37 H 9.003334 2.488083 4.909183 4.831480 1.774751 38 H 8.741304 4.038721 2.568072 3.507126 3.450723 39 H 10.467947 4.301116 4.513796 4.670727 3.444624 40 H 13.943121 4.520731 6.127512 4.696251 6.453648 41 H 12.943850 5.785809 6.577194 6.217341 5.484629 42 H 12.001024 4.678439 3.636425 2.534643 6.707212 43 H 6.618938 5.166554 4.632214 5.206796 5.932656 44 H 11.473336 6.864986 4.778315 5.186496 7.124842 45 H 4.587346 6.825785 5.997231 7.007032 6.639348 46 H 4.600687 5.592670 4.468283 5.939966 3.822171 47 H 2.674366 8.951041 7.786927 9.075487 8.139100 48 H 2.673183 8.068031 6.701821 8.300990 6.074291 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963854 4.801255 0.000000 39 H 3.095668 4.632747 2.389815 0.000000 40 H 4.975377 6.200853 5.988327 4.955794 0.000000 41 H 4.460524 6.230176 4.724684 2.501780 4.297671 42 H 6.205222 6.991490 4.582170 5.346245 4.212613 43 H 6.842699 5.654911 6.600657 8.272150 9.365473 44 H 7.148557 8.296905 3.768028 4.598846 6.604872 45 H 7.950837 6.661170 7.482123 9.248867 11.196774 46 H 5.533430 4.945353 4.346083 5.923701 9.468912 47 H 9.689053 8.460606 8.859142 10.691144 13.301413 48 H 7.840542 7.199135 6.449832 8.003816 11.902904 41 42 43 44 45 41 H 0.000000 42 H 6.127899 0.000000 43 H 10.431219 7.513302 0.000000 44 H 5.502865 4.168891 9.341070 0.000000 45 H 11.600599 9.310723 2.267027 10.392989 0.000000 46 H 8.400490 8.022961 4.774093 7.655421 4.295418 47 H 13.147641 11.271519 4.702702 11.667840 2.461243 48 H 10.446532 10.256158 6.322299 9.330958 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894071 0.0617380 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6555731754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2421 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1473 493. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 -0.000003013 -0.000001880 2 9 0.000000576 -0.000002489 -0.000000114 3 9 -0.000000417 0.000001275 0.000000588 4 8 -0.000000160 0.000001591 0.000000628 5 7 0.000000006 -0.000001124 0.000003137 6 7 -0.000000157 -0.000000119 -0.000001347 7 7 -0.000000285 0.000000294 0.000003850 8 7 -0.000000298 -0.000001559 0.000005306 9 7 -0.000000652 0.000002658 -0.000001030 10 6 -0.000000128 0.000000031 0.000000341 11 6 0.000000266 -0.000000368 -0.000001493 12 6 0.000000269 -0.000001519 0.000001385 13 6 -0.000000230 0.000000329 0.000000488 14 6 -0.000000068 0.000000991 -0.000002698 15 6 0.000000601 -0.000001137 -0.000002009 16 6 0.000000342 -0.000000816 0.000000117 17 6 -0.000000513 0.000001945 0.000000562 18 6 0.000000469 -0.000001071 -0.000001599 19 6 -0.000000170 -0.000000640 -0.000000008 20 6 -0.000000512 0.000002281 0.000000706 21 6 0.000000238 -0.000001846 0.000003964 22 6 0.000000689 -0.000002887 -0.000002009 23 6 -0.000000026 0.000000959 0.000000779 24 6 0.000000162 -0.000000316 -0.000001550 25 6 0.000000025 0.000000059 0.000005226 26 6 0.000000340 -0.000001091 -0.000002091 27 6 -0.000000177 0.000001381 -0.000001130 28 6 0.000000062 -0.000000363 -0.000001869 29 6 -0.000000457 0.000002062 -0.000000903 30 6 -0.000000222 0.000001235 -0.000001264 31 6 -0.000000063 0.000002230 -0.000001399 32 1 0.000000324 -0.000001439 -0.000001829 33 1 0.000000189 -0.000001426 0.000001570 34 1 0.000000470 -0.000002610 0.000001052 35 1 -0.000000264 0.000001999 -0.000002414 36 1 -0.000000136 0.000001453 -0.000002703 37 1 0.000000118 0.000000654 -0.000004056 38 1 -0.000000425 0.000001518 0.000001927 39 1 -0.000000673 0.000002938 0.000000859 40 1 0.000000394 -0.000001620 0.000000125 41 1 -0.000000774 0.000003508 0.000001014 42 1 0.000000381 -0.000003132 0.000003465 43 1 0.000000931 -0.000003759 -0.000002069 44 1 -0.000000668 0.000001052 0.000006242 45 1 0.000000646 -0.000002413 -0.000002369 46 1 -0.000000332 0.000001946 -0.000000777 47 1 0.000000353 -0.000001007 -0.000002153 48 1 -0.000000661 0.000003377 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000083 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 18 22 DE= -4.27D-11 DEPred=-1.07D-11 R= 3.99D+00 Trust test= 3.99D+00 RLast= 2.99D-05 DXMaxT set to 8.15D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00106 0.00261 0.00385 0.00452 0.00560 Eigenvalues --- 0.00758 0.00941 0.01236 0.01401 0.01463 Eigenvalues --- 0.01543 0.01805 0.01914 0.02082 0.02096 Eigenvalues --- 0.02129 0.02148 0.02153 0.02181 0.02183 Eigenvalues --- 0.02187 0.02199 0.02207 0.02212 0.02217 Eigenvalues --- 0.02239 0.02264 0.02274 0.02283 0.02303 Eigenvalues --- 0.02468 0.02503 0.02524 0.02848 0.04060 Eigenvalues --- 0.04888 0.05112 0.05301 0.05640 0.05669 Eigenvalues --- 0.05712 0.05801 0.06725 0.06947 0.07121 Eigenvalues --- 0.07726 0.08408 0.08614 0.09250 0.12387 Eigenvalues --- 0.14613 0.15073 0.15869 0.15940 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16027 0.16042 0.16160 0.16359 0.17166 Eigenvalues --- 0.17455 0.19301 0.20313 0.21278 0.22017 Eigenvalues --- 0.22518 0.22716 0.23431 0.23989 0.24079 Eigenvalues --- 0.24324 0.24401 0.24890 0.24988 0.25064 Eigenvalues --- 0.25298 0.25446 0.25968 0.26647 0.27622 Eigenvalues --- 0.28360 0.28797 0.29611 0.30821 0.31467 Eigenvalues --- 0.32509 0.33806 0.33851 0.34181 0.34533 Eigenvalues --- 0.34563 0.34574 0.34749 0.34902 0.35110 Eigenvalues --- 0.35469 0.35489 0.35518 0.35607 0.35643 Eigenvalues --- 0.35692 0.35708 0.35918 0.36123 0.36380 Eigenvalues --- 0.37017 0.39976 0.40372 0.41910 0.42694 Eigenvalues --- 0.43096 0.43524 0.44348 0.45737 0.45999 Eigenvalues --- 0.46710 0.47029 0.47264 0.47540 0.47625 Eigenvalues --- 0.48010 0.48865 0.49581 0.50697 0.52535 Eigenvalues --- 0.53047 0.53435 0.54783 0.56820 0.61211 Eigenvalues --- 0.65314 0.67128 1.30552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.02895997D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06351303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 0.00000 -0.00000 -0.00000 3.29672 R2 3.24140 0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 0.00000 0.00000 0.00000 0.00000 2.55381 R4 2.53299 0.00000 0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 -0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 0.00000 0.00000 0.00000 2.53493 R10 2.44974 -0.00000 0.00000 0.00000 0.00000 2.44974 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 -0.00000 0.00000 0.00000 0.00000 2.49984 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R41 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71731 0.00000 0.00000 0.00000 0.00000 2.71731 A1 1.56115 -0.00000 0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 -0.00000 0.00000 0.00000 0.00000 1.87578 A3 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26352 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92930 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91105 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94882 0.00000 0.00000 0.00000 0.00000 1.94882 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A19 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A23 1.87772 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89414 0.00000 0.00000 -0.00000 -0.00000 1.89414 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91134 -0.00000 0.00000 0.00000 0.00000 1.91134 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13221 A28 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91862 0.00000 0.00000 -0.00000 -0.00000 1.91862 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11381 -0.00000 0.00000 0.00000 0.00000 2.11381 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 A44 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A47 2.20330 0.00000 0.00000 0.00000 0.00000 2.20330 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12640 0.00000 0.00000 -0.00000 -0.00000 2.12640 A51 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 A52 2.12464 0.00000 0.00000 -0.00000 -0.00000 2.12464 A53 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21849 -0.00000 0.00000 0.00000 0.00000 2.21849 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A59 2.25227 -0.00000 0.00000 0.00000 0.00000 2.25227 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13464 0.00000 0.00000 -0.00000 -0.00000 2.13464 A63 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08540 0.00000 0.00000 -0.00000 -0.00000 2.08540 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10249 -0.00000 0.00000 0.00000 0.00000 2.10249 A77 2.09385 0.00000 0.00000 -0.00000 -0.00000 2.09385 A78 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A79 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09286 0.00000 0.00000 -0.00000 -0.00000 2.09286 A81 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 0.00000 -0.00000 -0.00000 3.14173 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00001 -0.00001 0.00621 D2 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12661 0.00000 0.00000 0.00001 0.00001 3.12662 D5 -2.90024 0.00000 0.00000 0.00001 0.00001 -2.90023 D6 -0.82137 0.00000 0.00000 0.00001 0.00001 -0.82137 D7 1.30070 -0.00000 0.00000 0.00000 0.00000 1.30070 D8 3.02897 -0.00000 0.00000 -0.00002 -0.00002 3.02895 D9 0.01401 -0.00000 0.00000 0.00000 0.00000 0.01401 D10 -1.01986 -0.00000 0.00000 -0.00001 -0.00001 -1.01987 D11 1.05750 -0.00000 0.00000 -0.00001 -0.00001 1.05749 D12 3.12684 0.00000 0.00000 -0.00001 -0.00001 3.12684 D13 1.96652 -0.00000 0.00000 -0.00003 -0.00003 1.96649 D14 -2.23930 -0.00000 0.00000 -0.00003 -0.00003 -2.23934 D15 -0.16996 -0.00000 0.00000 -0.00003 -0.00003 -0.16999 D16 -0.01983 0.00000 0.00000 0.00000 0.00000 -0.01983 D17 3.12896 -0.00000 0.00000 0.00000 0.00000 3.12896 D18 -3.01908 0.00000 0.00000 0.00002 0.00002 -3.01906 D19 0.12970 0.00000 0.00000 0.00002 0.00002 0.12972 D20 -0.00440 0.00000 0.00000 0.00001 0.00001 -0.00439 D21 3.14034 0.00000 0.00000 0.00001 0.00001 3.14034 D22 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00001 -0.00001 -3.13489 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13231 0.00000 0.00000 -0.00000 -0.00000 3.13231 D26 0.01600 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D27 -3.13319 0.00000 0.00000 -0.00000 -0.00000 -3.13319 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92893 -0.00000 0.00000 -0.00001 -0.00001 -0.92894 D31 1.22443 -0.00000 0.00000 -0.00001 -0.00001 1.22442 D32 -3.00925 -0.00000 0.00000 -0.00001 -0.00001 -3.00926 D33 -2.99502 -0.00000 0.00000 -0.00001 -0.00001 -2.99502 D34 -0.84166 -0.00000 0.00000 -0.00001 -0.00001 -0.84166 D35 1.20785 -0.00000 0.00000 -0.00001 -0.00001 1.20784 D36 1.16501 0.00000 0.00000 -0.00000 -0.00000 1.16500 D37 -2.96482 0.00000 0.00000 -0.00000 -0.00000 -2.96482 D38 -0.91531 0.00000 0.00000 -0.00000 -0.00000 -0.91532 D39 1.29052 -0.00000 0.00000 -0.00000 -0.00000 1.29052 D40 -0.78991 0.00000 0.00000 0.00000 0.00000 -0.78990 D41 -2.90118 -0.00000 0.00000 0.00000 0.00000 -2.90118 D42 -2.94491 0.00000 0.00000 -0.00000 -0.00000 -2.94491 D43 1.25785 0.00000 0.00000 0.00000 0.00000 1.25785 D44 -0.85343 0.00000 0.00000 0.00000 0.00000 -0.85343 D45 -0.83211 -0.00000 0.00000 -0.00000 -0.00000 -0.83211 D46 -2.91253 -0.00000 0.00000 0.00000 0.00000 -2.91253 D47 1.25937 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0.00000 -0.00001 -0.00001 -2.25661 D66 0.88163 -0.00000 0.00000 -0.00001 -0.00001 0.88163 D67 -0.17297 -0.00000 0.00000 -0.00001 -0.00001 -0.17298 D68 2.96527 -0.00000 0.00000 -0.00001 -0.00001 2.96526 D69 0.00760 -0.00000 0.00000 0.00000 0.00000 0.00760 D70 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D71 -3.13517 -0.00000 0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00767 -0.00000 0.00000 0.00000 0.00000 0.00767 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 -0.00000 3.13595 D78 -0.00402 0.00000 0.00000 -0.00000 -0.00000 -0.00402 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 -0.00000 -0.00000 -3.12665 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95715 0.00000 0.00000 -0.00003 -0.00003 -2.95718 D90 0.18451 -0.00000 0.00000 -0.00003 -0.00003 0.18448 D91 0.19259 -0.00000 0.00000 -0.00003 -0.00003 0.19256 D92 -2.94893 -0.00000 0.00000 -0.00004 -0.00004 -2.94897 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00001 -0.00001 -3.13349 D102 0.02107 -0.00000 0.00000 -0.00001 -0.00001 0.02106 D103 0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00001 0.00001 3.13519 D106 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00633 D108 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12438 -0.00000 0.00000 0.00000 0.00000 3.12438 D112 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13411 -0.00000 0.00000 0.00000 0.00000 3.13411 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00435 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.438690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757953 -1.550508 2.613071 2 9 0 -3.555521 -0.924616 1.740332 3 9 0 -6.938708 -0.986788 -1.491421 4 8 0 -0.783473 0.307005 -1.221682 5 7 0 -2.204016 2.004670 0.784600 6 7 0 1.569261 -1.036854 0.238643 7 7 0 -1.994849 2.742654 -0.325169 8 7 0 -3.830015 3.466238 0.764812 9 7 0 8.696989 0.780050 -1.731289 10 6 0 -1.506693 -0.179413 -0.116591 11 6 0 -0.867536 -1.537750 0.291072 12 6 0 -1.387932 0.834108 1.047080 13 6 0 -2.976264 -0.397486 -0.489795 14 6 0 -0.783507 -2.491088 -0.903627 15 6 0 0.498786 -1.349390 0.899642 16 6 0 -3.934639 -0.764507 0.453098 17 6 0 -3.420263 -0.237393 -1.803047 18 6 0 2.669189 -0.932578 1.066591 19 6 0 -5.270047 -0.968646 0.152792 20 6 0 -4.752008 -0.433201 -2.158162 21 6 0 -3.306891 2.438536 1.412979 22 6 0 2.416324 -1.173621 2.389622 23 6 0 -5.651785 -0.795561 -1.169024 24 6 0 3.973985 -0.574154 0.479386 25 6 0 -2.993717 3.608027 -0.292526 26 6 0 5.158150 -0.666328 1.223093 27 6 0 4.034408 -0.132127 -0.848535 28 6 0 6.375427 -0.316886 0.660536 29 6 0 5.247234 0.218323 -1.422478 30 6 0 6.421101 0.127611 -0.666483 31 6 0 7.681775 0.488996 -1.256207 32 1 0 -1.519406 -1.969316 1.057779 33 1 0 -0.343633 1.144384 1.132055 34 1 0 -1.719068 0.407363 1.993690 35 1 0 -0.125258 -2.073255 -1.666049 36 1 0 -1.773592 -2.651019 -1.336494 37 1 0 -0.383513 -3.455300 -0.582999 38 1 0 -1.026647 1.241828 -1.341596 39 1 0 -2.695056 0.039623 -2.559094 40 1 0 -5.980296 -1.249278 0.920249 41 1 0 -5.093556 -0.309938 -3.178692 42 1 0 -3.674974 1.985462 2.323034 43 1 0 3.095633 -1.143299 3.228582 44 1 0 -3.115252 4.364805 -1.054109 45 1 0 5.135396 -1.024753 2.246400 46 1 0 3.117574 -0.064970 -1.422091 47 1 0 7.289609 -0.391416 1.238450 48 1 0 5.290918 0.562572 -2.449649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445163 0.000000 3 F 8.740894 4.679107 0.000000 4 O 4.531190 4.239654 6.295520 0.000000 5 N 4.975526 3.364626 6.045362 2.987504 0.000000 6 N 2.561244 5.341447 8.682232 3.077964 4.877146 7 N 5.885781 4.488971 6.301636 2.864185 1.349058 8 N 7.045088 4.506283 5.880816 4.817503 2.186423 9 N 9.345227 12.848426 15.737035 9.505926 11.254390 10 C 3.802576 2.863771 5.661166 1.407436 2.463457 11 C 2.834441 3.114732 6.351376 2.387177 3.818179 12 C 3.569810 2.876135 6.369518 2.406344 1.450898 13 C 4.990152 2.363656 4.129345 2.416671 2.826801 14 C 3.953221 4.138649 6.363562 2.816111 5.007974 15 C 1.744550 4.162283 7.820804 2.981250 4.309071 16 C 5.225294 1.351420 3.585386 3.725973 3.282269 17 C 6.219635 3.611939 3.610839 2.754454 3.633458 18 C 2.535008 6.261071 9.942738 4.323613 5.696935 19 C 6.536690 2.337054 2.342690 4.862696 4.317445 20 C 7.373785 4.107472 2.352160 4.144173 4.592965 21 C 5.820279 3.388180 5.775679 4.225222 1.341429 22 C 1.715274 6.012197 10.129857 5.047025 5.833110 23 C 7.480570 3.588220 1.340402 4.991882 4.852324 24 C 3.981048 7.642399 11.096901 5.128692 6.701581 25 C 7.009137 4.999298 6.173542 4.079860 2.086763 26 C 4.698462 8.732830 12.401824 6.498245 7.843978 27 C 4.972895 8.058368 11.025108 4.852221 6.793450 28 C 6.073733 10.007948 13.503550 7.428447 8.888861 29 C 6.290315 9.423278 12.245580 6.034701 7.973917 30 C 6.755946 10.316634 13.431564 7.228162 8.945482 31 C 8.189640 11.715561 14.696659 8.467274 10.207400 32 H 2.789390 2.388104 6.068988 3.304418 4.041767 33 H 3.266397 3.868719 7.410771 2.536679 2.078904 34 H 3.217534 2.282744 6.429176 3.350228 2.061180 35 H 4.400477 4.968854 6.901739 2.509252 5.191954 36 H 4.818600 3.952543 5.428820 3.121446 5.134174 37 H 3.891792 4.675881 7.063240 3.837032 5.915727 38 H 5.159586 4.537286 6.319940 0.973348 2.547319 39 H 6.418963 4.489456 4.494666 2.348257 3.909325 40 H 6.954163 2.580208 2.608372 5.832397 4.986669 41 H 8.326085 5.190392 2.590287 4.773607 5.423517 42 H 5.677856 2.970247 5.834064 4.872680 2.128583 43 H 2.451412 6.819132 11.090127 6.079120 6.630916 44 H 7.964977 5.998393 6.591631 4.683057 3.127529 45 H 4.424124 8.706214 12.639491 6.988146 8.073489 46 H 4.904811 7.434387 10.098681 3.923863 6.121456 47 H 6.774630 10.869823 14.500058 8.468453 9.801843 48 H 7.116461 9.900867 12.364565 6.202536 8.289394 6 7 8 9 10 6 N 0.000000 7 N 5.225461 0.000000 8 N 7.050310 2.253768 0.000000 9 N 7.614872 10.961039 13.052661 0.000000 10 C 3.212925 2.969895 4.411969 10.375112 0.000000 11 C 2.488297 4.469055 5.834434 10.047003 1.555568 12 C 3.591525 2.427749 3.601605 10.460778 1.547727 13 C 4.647710 3.294049 4.151060 11.797997 1.531821 14 C 2.992506 5.403150 6.895988 10.063060 2.546816 15 C 1.296347 4.946029 6.476649 8.869434 2.534467 16 C 5.514805 4.082728 4.243503 12.911825 2.561601 17 C 5.450044 3.618924 4.525337 12.160104 2.551322 18 C 1.380656 6.098981 7.853681 6.862623 4.405129 19 C 6.840187 4.972838 4.702813 14.201612 3.854645 20 C 6.787305 4.587794 4.959786 13.510356 3.842459 21 C 6.101987 2.198887 1.322857 12.519191 3.526180 22 C 2.315800 6.493516 7.948903 7.761797 4.760211 23 C 7.360927 5.157930 5.022101 14.445968 4.320768 24 C 2.460639 6.875718 8.792534 5.387738 5.527100 25 C 6.532826 1.321995 1.355530 12.113632 4.072700 26 C 3.739860 8.073640 9.903294 4.831539 6.815568 27 C 2.842083 6.700016 8.797743 4.832286 5.589435 28 C 4.878071 8.966266 10.884574 3.509095 7.921530 29 C 4.226379 7.747522 9.885831 3.508805 6.890505 30 C 5.071054 8.819477 10.875681 2.595988 7.952771 31 C 6.475000 9.979121 12.061086 1.158048 9.282965 32 H 3.328713 4.933686 5.913543 10.941327 2.140808 33 H 3.035646 2.721118 4.204846 9.490223 2.159690 34 H 3.997381 3.302537 3.914455 11.068361 2.200612 35 H 2.751976 5.337257 7.093680 9.272413 2.809951 36 H 4.032524 5.492126 6.787135 11.025478 2.769158 37 H 3.215168 6.409174 7.848736 10.085251 3.494354 38 H 3.798458 2.054999 4.152570 9.742391 1.936752 39 H 5.212536 3.575904 4.906952 11.446055 2.725070 40 H 7.583239 5.776710 5.184974 15.052293 4.715164 41 H 7.523278 5.202201 5.604218 13.909069 4.717954 42 H 6.401646 3.226320 2.155178 13.075015 3.916618 43 H 3.358702 7.324124 8.676555 7.724945 5.770673 44 H 7.265934 2.101911 2.150996 12.362770 4.910837 45 H 4.092500 8.464438 10.136208 5.635980 7.100399 46 H 2.469792 5.934885 8.094503 5.651507 4.806379 47 H 5.842824 9.923128 11.779299 3.488897 8.902585 48 H 4.861667 7.896112 10.097300 3.487786 7.225041 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530140 0.000000 14 C 1.530758 3.902245 3.059838 0.000000 15 C 1.507538 2.889482 3.861687 2.489885 0.000000 16 C 3.167219 3.064979 1.393641 3.840758 4.494079 17 C 3.548617 3.660834 1.395491 3.583376 4.888763 18 C 3.670978 4.425131 5.880459 4.269873 2.216361 19 C 4.441296 4.372698 2.449609 4.854163 5.829424 20 C 4.723124 4.816291 2.436799 4.643033 6.144949 21 C 4.797914 2.527939 3.431164 6.002943 5.393985 22 C 3.914107 4.506190 6.162258 4.777041 2.434725 23 C 5.056853 5.074187 2.788947 5.161916 6.512728 24 C 4.940071 5.572758 7.019721 5.312352 3.585333 25 C 5.598237 3.473862 4.010406 6.515956 6.180196 26 C 6.159296 6.718145 8.317148 6.569320 4.720262 27 C 5.225278 5.824838 7.024858 5.364702 4.127769 28 C 7.354422 7.857731 9.422520 7.643565 5.971444 29 C 6.588661 7.106570 8.299099 6.631738 5.513413 30 C 7.537544 8.025985 9.413683 7.669433 6.301437 31 C 8.921462 9.363964 10.722268 8.981437 7.721573 32 H 1.094999 2.806525 2.643496 2.158914 2.117171 33 H 2.859296 1.092727 3.455214 4.189767 2.642461 34 H 2.721669 1.089877 2.897589 4.203658 3.033479 35 H 2.160570 4.172310 3.509987 1.090488 2.737916 36 H 2.170087 4.239843 2.691046 1.092346 3.443580 37 H 2.162238 4.697343 4.010145 1.092017 2.722413 38 H 3.227534 2.450007 2.685875 3.766377 3.750267 39 H 3.735155 3.917176 2.133574 3.577582 4.908446 40 H 5.159399 5.044441 3.426074 5.645816 6.479888 41 H 5.604109 5.735646 3.423559 5.339463 6.999111 42 H 4.942025 2.860811 3.752153 6.229882 5.528793 43 H 4.948865 5.363902 7.158946 5.825754 3.494288 44 H 6.457701 4.456956 4.797624 7.243132 7.037787 45 H 6.334166 6.888217 8.583662 6.863397 4.839142 46 H 4.580951 5.215816 6.173703 4.623125 3.728034 47 H 8.291600 8.765743 10.410333 8.612335 6.866425 48 H 7.060415 7.543731 8.550383 6.972350 6.151251 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634392 6.767535 0.000000 19 C 1.383897 2.789576 7.991733 0.000000 20 C 2.756181 1.392118 8.106946 2.428080 0.000000 21 C 3.402193 4.185244 6.870074 4.129278 4.805027 22 C 6.652234 7.247119 1.368376 8.007853 8.521475 23 C 2.362379 2.386048 8.617154 1.386679 1.385387 24 C 7.910957 7.745825 1.475049 9.258208 9.116988 25 C 4.534351 4.153416 7.384632 5.130879 4.785782 26 C 9.125861 9.106628 2.508049 10.487337 10.473703 27 C 8.099374 7.516268 2.484402 9.395494 8.888581 28 C 10.321862 10.101044 3.778909 11.674744 11.479477 29 C 9.422872 8.687808 3.763821 10.700634 10.047415 30 C 10.454219 9.913499 4.266660 11.770979 11.286186 31 C 11.808220 11.139206 5.704584 13.109527 12.500517 32 H 2.765963 3.846705 4.315000 3.985932 4.811615 33 H 4.123126 4.470993 3.659939 5.449165 5.722593 34 H 2.942016 4.210105 4.680999 4.229865 5.209909 35 H 4.551372 3.774416 4.071535 5.567513 4.933434 36 H 3.381078 2.958849 5.335369 4.156146 3.803264 37 H 4.574315 4.589694 4.290019 5.532002 5.540574 38 H 3.962666 2.851391 4.917988 5.012568 4.165432 39 H 3.355069 1.083638 6.547204 3.873179 2.148339 40 H 2.153589 3.872211 8.656518 1.082680 3.413398 41 H 3.839221 2.167388 8.869629 3.400563 1.083203 42 H 3.335629 4.693667 7.095210 3.997620 5.204907 43 H 7.567795 8.282201 2.213699 8.914908 9.544984 44 H 5.408596 4.672705 8.125232 5.877538 5.188330 45 H 9.249280 9.498276 2.735438 10.614122 10.840242 46 H 7.330716 6.551196 2.673449 8.581904 7.912504 47 H 11.257874 11.134442 4.655178 12.619700 12.511565 48 H 9.762068 8.771700 4.633883 10.984139 10.096381 21 22 23 24 25 21 C 0.000000 22 C 6.837887 0.000000 23 C 4.756537 8.826169 0.000000 24 C 7.934674 2.536665 9.768404 0.000000 25 C 2.091538 7.702377 5.217774 8.163048 0.000000 26 C 9.018489 3.022540 11.072200 1.401372 9.328458 27 C 8.100458 3.766771 9.714175 1.400862 7.980754 28 C 10.094840 4.404342 12.174984 2.421967 10.202653 29 C 9.281283 4.948097 10.949010 2.422038 8.982213 30 C 10.212657 5.203002 12.118555 2.791750 10.044498 31 C 11.475018 6.616747 13.395578 4.229690 11.163474 32 H 4.769740 4.230473 4.838688 5.697223 5.924835 33 H 3.245711 3.817327 6.102034 4.692673 3.888689 34 H 2.642739 4.444967 5.188068 5.972214 4.134702 35 H 6.321349 4.870055 5.694035 4.863536 6.510882 36 H 5.984494 5.798451 4.302459 6.375377 6.461751 37 H 6.875126 4.677779 5.930625 5.330802 7.535789 38 H 3.770850 5.622315 5.056940 5.623173 3.250971 39 H 4.680437 7.217198 3.372251 7.354263 4.237929 40 H 4.581467 8.524553 2.163062 9.986884 5.829570 41 H 5.641783 9.388842 2.141545 9.781188 5.299975 42 H 1.081185 6.862080 4.882248 8.273889 3.152456 43 H 7.557663 1.079924 9.796794 2.941684 8.488432 44 H 3.135883 8.551712 5.751225 8.775090 1.080506 45 H 9.163033 2.726908 11.317284 2.162002 9.694909 46 H 7.455127 4.031131 8.803378 2.146700 7.219051 47 H 10.969271 5.068131 13.169622 3.406309 11.139400 48 H 9.610487 5.890348 11.100778 3.406715 9.086427 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722268 2.455584 2.455178 1.437940 32 H 6.805502 6.152572 8.075686 7.531590 8.391772 33 H 5.792805 4.971867 6.892272 6.216191 7.073203 34 H 7.003053 6.439859 8.235453 7.761140 8.568380 35 H 6.183929 4.662523 7.124376 5.845881 6.978378 36 H 7.651113 6.349471 8.708778 7.585019 8.678865 37 H 6.461452 5.534619 7.555084 6.775363 7.690709 38 H 6.962068 5.267365 7.824884 6.357333 7.560834 39 H 8.745064 6.945588 9.631551 8.025198 9.310963 40 H 11.157801 10.230880 12.393574 11.562856 12.578084 41 H 11.162446 9.422366 12.094515 10.502157 11.793642 42 H 9.287946 8.601024 10.443910 9.836536 10.692032 43 H 2.916070 4.304260 4.246747 5.302429 5.276882 44 H 9.947217 8.448805 10.720599 9.341316 10.442515 45 H 1.084502 3.404053 2.133944 3.875359 3.386129 46 H 3.394492 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.800998 0.000000 33 H 8.398840 3.329127 0.000000 34 H 9.947077 2.562108 1.782536 0.000000 35 H 8.226959 3.061649 4.269692 4.699722 0.000000 36 H 9.963438 2.502374 4.748010 4.521814 1.777477 37 H 9.003308 2.488083 4.909185 4.831480 1.774751 38 H 8.741319 4.038720 2.568064 3.507123 3.450731 39 H 10.467954 4.301135 4.513786 4.670720 3.444654 40 H 13.943125 4.520720 6.127515 4.696254 6.453630 41 H 12.943853 5.785825 6.577185 6.217333 5.484648 42 H 12.001088 4.678420 3.636437 2.534647 6.707194 43 H 6.618944 5.166553 4.632222 5.206809 5.932653 44 H 11.473384 6.864975 4.778315 5.186498 7.124827 45 H 4.587346 6.825790 5.997223 7.007031 6.639359 46 H 4.600687 5.592663 4.468351 5.940014 3.822131 47 H 2.674366 8.951042 7.786938 9.075500 8.139100 48 H 2.673184 8.068025 6.701886 8.301039 6.074255 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963863 4.801260 0.000000 39 H 3.095707 4.632781 2.389809 0.000000 40 H 4.975352 6.200828 5.988338 4.955794 0.000000 41 H 4.460551 6.230203 4.724685 2.501779 4.297671 42 H 6.205188 6.991469 4.582155 5.346187 4.212584 43 H 6.842696 5.654905 6.600648 8.272157 9.365475 44 H 7.148538 8.296890 3.768012 4.598777 6.604884 45 H 7.950848 6.661187 7.482103 9.248872 11.196771 46 H 5.533397 4.945303 4.346121 5.923714 9.468917 47 H 9.689054 8.460607 8.859133 10.691149 13.301412 48 H 7.840510 7.199087 6.449868 8.003827 11.902911 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.431226 7.513340 0.000000 44 H 5.502796 4.168892 9.341079 0.000000 45 H 11.600605 9.310740 2.267017 10.392973 0.000000 46 H 8.400495 8.023026 4.774100 7.655485 4.295418 47 H 13.147645 11.271555 4.702700 11.667845 2.461243 48 H 10.446535 10.256234 6.322308 9.331035 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894089 0.0617378 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6562613964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1623 869. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000688 -0.000003505 -0.000001892 2 9 0.000000401 -0.000002353 0.000000030 3 9 -0.000000454 0.000001256 0.000000532 4 8 -0.000000403 0.000001125 0.000000456 5 7 -0.000000254 -0.000000843 0.000003294 6 7 -0.000000264 -0.000000845 -0.000001177 7 7 -0.000000229 0.000000364 0.000003850 8 7 0.000000146 -0.000001221 0.000005611 9 7 -0.000000732 0.000002712 -0.000000992 10 6 0.000000193 -0.000000178 0.000000359 11 6 0.000000164 -0.000000250 -0.000001472 12 6 0.000000433 -0.000001315 0.000001432 13 6 -0.000000304 0.000000232 0.000000288 14 6 -0.000000088 0.000001028 -0.000002730 15 6 0.000000609 -0.000000502 -0.000002263 16 6 0.000000606 -0.000000879 0.000000144 17 6 -0.000000509 0.000001934 0.000000633 18 6 0.000000530 -0.000000951 -0.000001425 19 6 -0.000000372 -0.000000560 -0.000000190 20 6 -0.000000384 0.000002226 0.000000631 21 6 0.000000143 -0.000001878 0.000003592 22 6 0.000000738 -0.000002613 -0.000001983 23 6 0.000000002 0.000001020 0.000001001 24 6 0.000000214 -0.000000476 -0.000001532 25 6 -0.000000341 -0.000000235 0.000005292 26 6 0.000000386 -0.000001070 -0.000002134 27 6 -0.000000146 0.000001445 -0.000001303 28 6 -0.000000023 -0.000000393 -0.000001946 29 6 -0.000000421 0.000002031 -0.000000782 30 6 -0.000000138 0.000001281 -0.000001299 31 6 -0.000000092 0.000002173 -0.000001398 32 1 0.000000446 -0.000001564 -0.000001918 33 1 0.000000156 -0.000001378 0.000001733 34 1 0.000000317 -0.000002583 0.000000989 35 1 -0.000000268 0.000002012 -0.000002403 36 1 -0.000000180 0.000001460 -0.000002703 37 1 0.000000136 0.000000660 -0.000004111 38 1 -0.000000443 0.000001639 0.000001852 39 1 -0.000000569 0.000002897 0.000000844 40 1 0.000000430 -0.000001588 0.000000190 41 1 -0.000000781 0.000003475 0.000001010 42 1 0.000000326 -0.000003149 0.000003452 43 1 0.000000969 -0.000003664 -0.000002086 44 1 -0.000000643 0.000001043 0.000006308 45 1 0.000000634 -0.000002416 -0.000002320 46 1 -0.000000310 0.000001968 -0.000000764 47 1 0.000000357 -0.000000993 -0.000002125 48 1 -0.000000676 0.000003421 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006308 RMS 0.000001719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000662 RMS 0.000000114 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 18 23 DE= -2.73D-12 DEPred=-2.44D-11 R= 1.12D-01 Trust test= 1.12D-01 RLast= 1.12D-04 DXMaxT set to 8.15D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00112 0.00267 0.00391 0.00468 0.00524 Eigenvalues --- 0.00756 0.00959 0.01250 0.01402 0.01483 Eigenvalues --- 0.01542 0.01808 0.01913 0.02082 0.02097 Eigenvalues --- 0.02136 0.02148 0.02153 0.02184 0.02187 Eigenvalues --- 0.02188 0.02197 0.02209 0.02215 0.02218 Eigenvalues --- 0.02241 0.02266 0.02274 0.02283 0.02304 Eigenvalues --- 0.02499 0.02516 0.02526 0.02821 0.04041 Eigenvalues --- 0.04878 0.05143 0.05328 0.05642 0.05676 Eigenvalues --- 0.05718 0.05816 0.06714 0.06956 0.07058 Eigenvalues --- 0.07753 0.08465 0.08594 0.09261 0.12441 Eigenvalues --- 0.14565 0.14933 0.15926 0.15945 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16012 Eigenvalues --- 0.16027 0.16044 0.16170 0.16394 0.17179 Eigenvalues --- 0.17520 0.19269 0.20389 0.20947 0.22036 Eigenvalues --- 0.22504 0.22724 0.23415 0.23980 0.24099 Eigenvalues --- 0.24314 0.24401 0.24896 0.24987 0.25044 Eigenvalues --- 0.25320 0.25471 0.25976 0.26695 0.27776 Eigenvalues --- 0.28260 0.28661 0.29629 0.30924 0.31456 Eigenvalues --- 0.32503 0.33725 0.33953 0.34258 0.34533 Eigenvalues --- 0.34573 0.34587 0.34690 0.34906 0.35130 Eigenvalues --- 0.35472 0.35490 0.35532 0.35607 0.35648 Eigenvalues --- 0.35677 0.35714 0.35909 0.36122 0.36418 Eigenvalues --- 0.37127 0.39956 0.40706 0.41915 0.42683 Eigenvalues --- 0.42961 0.43332 0.44301 0.45793 0.46022 Eigenvalues --- 0.46732 0.46982 0.47281 0.47518 0.47621 Eigenvalues --- 0.48065 0.49004 0.49711 0.50543 0.52530 Eigenvalues --- 0.53092 0.53488 0.54803 0.56768 0.61054 Eigenvalues --- 0.65426 0.67579 1.30509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.52008888D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12440724D-03 Skip linear search -- no minimum in search direction. 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 3.29672 0.00000 0.00000 0.00000 0.00000 3.29672 R2 3.24140 0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55381 0.00000 0.00000 0.00000 0.00000 2.55381 R4 2.53299 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 0.00000 0.00000 0.00000 2.65967 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 0.00000 0.00000 0.00000 0.00000 2.74180 R9 2.53493 -0.00000 0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 -0.00000 0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R41 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71731 0.00000 0.00000 0.00000 0.00000 2.71731 A1 1.56115 0.00000 0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A3 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26352 -0.00000 0.00000 0.00000 0.00000 2.26352 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A14 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94882 0.00000 0.00000 0.00000 0.00000 1.94882 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A19 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A22 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87772 A24 1.89414 -0.00000 0.00000 0.00000 0.00000 1.89414 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91134 0.00000 0.00000 -0.00000 -0.00000 1.91134 A27 2.13221 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A33 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11381 -0.00000 0.00000 -0.00000 -0.00000 2.11381 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 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2.25227 -0.00000 0.00000 -0.00000 -0.00000 2.25227 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13464 0.00000 0.00000 0.00000 0.00000 2.13464 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08540 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A77 2.09385 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 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=-2.167301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757953 -1.550517 2.613073 2 9 0 -3.555530 -0.924580 1.740341 3 9 0 -6.938710 -0.986791 -1.491418 4 8 0 -0.783475 0.306987 -1.221691 5 7 0 -2.204008 2.004673 0.784588 6 7 0 1.569259 -1.036865 0.238644 7 7 0 -1.994842 2.742651 -0.325185 8 7 0 -3.829991 3.466258 0.764811 9 7 0 8.696980 0.780087 -1.731278 10 6 0 -1.506693 -0.179420 -0.116594 11 6 0 -0.867538 -1.537757 0.291075 12 6 0 -1.387927 0.834108 1.047071 13 6 0 -2.976265 -0.397493 -0.489795 14 6 0 -0.783513 -2.491099 -0.903620 15 6 0 0.498784 -1.349397 0.899644 16 6 0 -3.934643 -0.764492 0.453103 17 6 0 -3.420261 -0.237422 -1.803050 18 6 0 2.669187 -0.932585 1.066591 19 6 0 -5.270053 -0.968628 0.152799 20 6 0 -4.752006 -0.433230 -2.158164 21 6 0 -3.306874 2.438551 1.412975 22 6 0 2.416323 -1.173625 2.389622 23 6 0 -5.651787 -0.795566 -1.169021 24 6 0 3.973982 -0.574157 0.479386 25 6 0 -2.993701 3.608034 -0.292535 26 6 0 5.158153 -0.666371 1.223079 27 6 0 4.034398 -0.132082 -0.848520 28 6 0 6.375428 -0.316921 0.660525 29 6 0 5.247223 0.218378 -1.422459 30 6 0 6.421096 0.127626 -0.666477 31 6 0 7.681767 0.489023 -1.256199 32 1 0 -1.519409 -1.969318 1.057785 33 1 0 -0.343628 1.144382 1.132044 34 1 0 -1.719065 0.407369 1.993683 35 1 0 -0.125267 -2.073268 -1.666046 36 1 0 -1.773599 -2.651033 -1.336483 37 1 0 -0.383517 -3.455309 -0.582991 38 1 0 -1.026647 1.241810 -1.341612 39 1 0 -2.695051 0.039576 -2.559101 40 1 0 -5.980304 -1.249242 0.920260 41 1 0 -5.093552 -0.309984 -3.178697 42 1 0 -3.674954 1.985484 2.323034 43 1 0 3.095633 -1.143296 3.228582 44 1 0 -3.115236 4.364812 -1.054119 45 1 0 5.135403 -1.024836 2.246373 46 1 0 3.117560 -0.064894 -1.422065 47 1 0 7.289615 -0.391481 1.238429 48 1 0 5.290902 0.562666 -2.449617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445176 0.000000 3 F 8.740896 4.679107 0.000000 4 O 4.531196 4.239656 6.295517 0.000000 5 N 4.975534 3.364610 6.045367 2.987508 0.000000 6 N 2.561244 5.341457 8.682233 3.077966 4.877146 7 N 5.885791 4.488957 6.301640 2.864192 1.349058 8 N 7.045093 4.506268 5.880846 4.817514 2.186423 9 N 9.345226 12.848425 15.737033 9.505921 11.254365 10 C 3.802580 2.863774 5.661166 1.407436 2.463460 11 C 2.834441 3.114748 6.351376 2.387176 3.818182 12 C 3.569818 2.876128 6.369520 2.406346 1.450898 13 C 4.990154 2.363657 4.129345 2.416670 2.826806 14 C 3.953219 4.138670 6.363561 2.816107 5.007976 15 C 1.744551 4.162295 7.820804 2.981251 4.309072 16 C 5.225300 1.351420 3.585387 3.725971 3.282263 17 C 6.219633 3.611939 3.610838 2.754451 3.633473 18 C 2.535008 6.261079 9.942738 4.323616 5.696933 19 C 6.536696 2.337053 2.342690 4.862694 4.317442 20 C 7.373784 4.107472 2.352160 4.144170 4.592979 21 C 5.820284 3.388163 5.775699 4.225230 1.341429 22 C 1.715275 6.012205 10.129858 5.047029 5.833110 23 C 7.480571 3.588220 1.340402 4.991879 4.852329 24 C 3.981048 7.642405 11.096900 5.128692 6.701572 25 C 7.009145 4.999283 6.173559 4.079870 2.086762 26 C 4.698463 8.732840 12.401825 6.498251 7.843989 27 C 4.972894 8.058366 11.025106 4.852210 6.793414 28 C 6.073733 10.007956 13.503550 7.428452 8.888865 29 C 6.290314 9.423275 12.245577 6.034690 7.973879 30 C 6.755945 10.316636 13.431563 7.228158 8.945463 31 C 8.189639 11.715561 14.696657 8.467270 10.207378 32 H 2.789389 2.388127 6.068989 3.304418 4.041771 33 H 3.266405 3.868713 7.410773 2.536684 2.078904 34 H 3.217542 2.282734 6.429176 3.350229 2.061179 35 H 4.400478 4.968869 6.901734 2.509243 5.191952 36 H 4.818598 3.952563 5.428819 3.121443 5.134178 37 H 3.891788 4.675909 7.063242 3.837027 5.915730 38 H 5.159595 4.537282 6.319936 0.973349 2.547325 39 H 6.418957 4.489457 4.494666 2.348253 3.909345 40 H 6.954170 2.580206 2.608374 5.832395 4.986659 41 H 8.326081 5.190392 2.590287 4.773603 5.423534 42 H 5.677859 2.970230 5.834086 4.872687 2.128583 43 H 2.451414 6.819140 11.090128 6.079123 6.630913 44 H 7.964986 5.998378 6.591649 4.683068 3.127529 45 H 4.424124 8.706230 12.639491 6.988157 8.073518 46 H 4.904810 7.434380 10.098677 3.923840 6.121398 47 H 6.774630 10.869833 14.500058 8.468461 9.801857 48 H 7.116459 9.900859 12.364561 6.202518 8.289339 6 7 8 9 10 6 N 0.000000 7 N 5.225463 0.000000 8 N 7.050310 2.253768 0.000000 9 N 7.614874 10.961014 13.052624 0.000000 10 C 3.212925 2.969899 4.411979 10.375105 0.000000 11 C 2.488297 4.469059 5.834442 10.047005 1.555568 12 C 3.591524 2.427750 3.601606 10.460760 1.547727 13 C 4.647710 3.294055 4.151079 11.797993 1.531822 14 C 2.992507 5.403152 6.895999 10.063072 2.546815 15 C 1.296347 4.946032 6.476651 8.869434 2.534467 16 C 5.514809 4.082721 4.243508 12.911822 2.561602 17 C 5.450040 3.618942 4.525376 12.160099 2.551321 18 C 1.380657 6.098982 7.853675 6.862623 4.405129 19 C 6.840191 4.972833 4.702824 14.201611 3.854646 20 C 6.787302 4.587809 4.959829 13.510352 3.842458 21 C 6.101986 2.198887 1.322857 12.519158 3.526188 22 C 2.315800 6.493518 7.948898 7.761795 4.760212 23 C 7.360928 5.157934 5.022130 14.445966 4.320769 24 C 2.460640 6.875712 8.792521 5.387738 5.527098 25 C 6.532828 1.321995 1.355530 12.113600 4.072708 26 C 3.739857 8.073654 9.903301 4.831539 6.815571 27 C 2.842088 6.699979 8.797699 4.832286 5.589423 28 C 4.878069 8.966272 10.884572 3.509095 7.921531 29 C 4.226383 7.747482 9.885783 3.508805 6.890494 30 C 5.071055 8.819459 10.875653 2.595988 7.952766 31 C 6.475001 9.979099 12.061053 1.158048 9.282959 32 H 3.328713 4.933690 5.913554 10.941330 2.140809 33 H 3.035645 2.721120 4.204843 9.490201 2.159692 34 H 3.997380 3.302536 3.914453 11.068344 2.200611 35 H 2.751980 5.337256 7.093687 9.272428 2.809947 36 H 4.032526 5.492131 6.787152 11.025492 2.769159 37 H 3.215166 6.409177 7.848748 10.085265 3.494353 38 H 3.798460 2.055006 4.152581 9.742379 1.936752 39 H 5.212527 3.575932 4.906998 11.446048 2.725067 40 H 7.583245 5.776698 5.184973 15.052291 4.715164 41 H 7.523273 5.202222 5.604270 13.909064 4.717953 42 H 6.401644 3.226320 2.155177 13.074983 3.916624 43 H 3.358701 7.324124 8.676545 7.724940 5.770673 44 H 7.265937 2.101911 2.150995 12.362736 4.910845 45 H 4.092493 8.464471 10.136235 5.635981 7.100407 46 H 2.469801 5.934823 8.094439 5.651507 4.806360 47 H 5.842821 9.923146 11.779309 3.488897 8.902589 48 H 4.861673 7.896051 10.097232 3.487786 7.225025 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902245 3.059837 0.000000 15 C 1.507538 2.889482 3.861687 2.489885 0.000000 16 C 3.167226 3.064977 1.393640 3.840767 4.494084 17 C 3.548609 3.660839 1.395491 3.583362 4.888758 18 C 3.670979 4.425129 5.880459 4.269875 2.216361 19 C 4.441302 4.372697 2.449609 4.854172 5.829429 20 C 4.723118 4.816296 2.436799 4.643022 6.144945 21 C 4.797920 2.527939 3.431178 6.002950 5.393986 22 C 3.914107 4.506191 6.162259 4.777042 2.434725 23 C 5.056853 5.074189 2.788947 5.161915 6.512728 24 C 4.940071 5.572751 7.019719 5.312356 3.585333 25 C 5.598243 3.473862 4.010419 6.515964 6.180199 26 C 6.159293 6.718153 8.317150 6.569313 4.720259 27 C 5.225283 5.824809 7.024851 5.364724 4.127771 28 C 7.354420 7.857733 9.422521 7.643562 5.971443 29 C 6.588665 7.106541 8.299091 6.631759 5.513415 30 C 7.537546 8.025971 9.413679 7.669442 6.301437 31 C 8.921464 9.363947 10.722264 8.981448 7.721573 32 H 1.095000 2.806528 2.643496 2.158914 2.117171 33 H 2.859297 1.092727 3.455217 4.189768 2.642461 34 H 2.721669 1.089877 2.897588 4.203658 3.033480 35 H 2.160570 4.172307 3.509983 1.090488 2.737918 36 H 2.170087 4.239844 2.691046 1.092346 3.443580 37 H 2.162239 4.697344 4.010146 1.092017 2.722412 38 H 3.227534 2.450010 2.685874 3.766373 3.750270 39 H 3.735142 3.917183 2.133574 3.577557 4.908435 40 H 5.159407 5.044437 3.426073 5.645829 6.479894 41 H 5.604100 5.735653 3.423559 5.339446 6.999105 42 H 4.942030 2.860811 3.752166 6.229890 5.528794 43 H 4.948866 5.363901 7.158945 5.825756 3.494289 44 H 6.457709 4.456957 4.797637 7.243142 7.037792 45 H 6.334160 6.888239 8.583667 6.863377 4.839138 46 H 4.580959 5.215770 6.173691 4.623162 3.728038 47 H 8.291597 8.765753 10.410336 8.612326 6.866423 48 H 7.060422 7.543690 8.550372 6.972381 6.151254 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634395 6.767531 0.000000 19 C 1.383898 2.789576 7.991736 0.000000 20 C 2.756182 1.392118 8.106943 2.428080 0.000000 21 C 3.402195 4.185272 6.870069 4.129284 4.805057 22 C 6.652238 7.247116 1.368376 8.007857 8.521472 23 C 2.362379 2.386048 8.617154 1.386679 1.385387 24 C 7.910959 7.745821 1.475049 9.258210 9.116984 25 C 4.534350 4.153448 7.384629 5.130880 4.785814 26 C 9.125866 9.106626 2.508048 10.487341 10.473701 27 C 8.099369 7.516260 2.484402 9.395491 8.888575 28 C 10.321866 10.101042 3.778909 11.674748 11.479474 29 C 9.422867 8.687801 3.763821 10.700631 10.047409 30 C 10.454217 9.913494 4.266660 11.770979 11.286182 31 C 11.808218 11.139201 5.704584 13.109526 12.500513 32 H 2.765972 3.846698 4.315001 3.985939 4.811609 33 H 4.123124 4.470999 3.659936 5.449165 5.722598 34 H 2.942012 4.210108 4.680997 4.229863 5.209911 35 H 4.551377 3.774399 4.071540 5.567517 4.933419 36 H 3.381089 2.958834 5.335371 4.156156 3.803251 37 H 4.574329 4.589680 4.290019 5.532016 5.540563 38 H 3.962662 2.851392 4.917990 5.012563 4.165431 39 H 3.355069 1.083638 6.547197 3.873178 2.148339 40 H 2.153589 3.872211 8.656522 1.082680 3.413398 41 H 3.839221 2.167388 8.869624 3.400563 1.083203 42 H 3.335633 4.693692 7.095203 3.997629 5.204936 43 H 7.567797 8.282198 2.213698 8.914912 9.544982 44 H 5.408596 4.672739 8.125231 5.877539 5.188366 45 H 9.249288 9.498276 2.735437 10.614128 10.840240 46 H 7.330707 6.551185 2.673450 8.581899 7.912496 47 H 11.257879 11.134441 4.655177 12.619704 12.511564 48 H 9.762060 8.771690 4.633884 10.984134 10.096373 21 22 23 24 25 21 C 0.000000 22 C 6.837882 0.000000 23 C 4.756557 8.826169 0.000000 24 C 7.934662 2.536664 9.768403 0.000000 25 C 2.091538 7.702376 5.217790 8.163038 0.000000 26 C 9.018496 3.022542 11.072201 1.401372 9.328470 27 C 8.100419 3.766768 9.714171 1.400862 7.980712 28 C 10.094839 4.404343 12.174984 2.421967 10.202655 29 C 9.281240 4.948093 10.949006 2.422038 8.982167 30 C 10.212633 5.203000 12.118553 2.791750 10.044475 31 C 11.474989 6.616745 13.395576 4.229690 11.163445 32 H 4.769748 4.230473 4.838689 5.697224 5.924842 33 H 3.245708 3.817327 6.102037 4.692664 3.888688 34 H 2.642737 4.444968 5.188068 5.972208 4.134700 35 H 6.321352 4.870060 5.694030 4.863544 6.510886 36 H 5.984506 5.798452 4.302457 6.375381 6.461764 37 H 6.875135 4.677779 5.930627 5.330805 7.535797 38 H 3.770858 5.622320 5.056936 5.623172 3.250981 39 H 4.680469 7.217192 3.372251 7.354255 4.237971 40 H 4.581464 8.524557 2.163062 9.986887 5.829562 41 H 5.641818 9.388838 2.141545 9.781183 5.300015 42 H 1.081185 6.862074 4.882269 8.273876 3.152456 43 H 7.557655 1.079924 9.796795 2.941682 8.488427 44 H 3.135883 8.551712 5.751243 8.775082 1.080506 45 H 9.163058 2.726913 11.317285 2.162002 9.694941 46 H 7.455068 4.031126 8.803372 2.146701 7.218986 47 H 10.969280 5.068133 13.169623 3.406308 11.139415 48 H 9.610427 5.890343 11.100773 3.406714 9.086359 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805499 6.152577 8.075684 7.531595 8.391774 33 H 5.792815 4.971831 6.892275 6.216155 7.073186 34 H 7.003061 6.439833 8.235455 7.761115 8.568367 35 H 6.183925 4.662549 7.124375 5.845906 6.978391 36 H 7.651106 6.349493 8.708775 7.585042 8.678876 37 H 6.461437 5.534647 7.555074 6.775390 7.690718 38 H 6.962079 5.267343 7.824891 6.357311 7.560826 39 H 8.745058 6.945577 9.631545 8.025187 9.310956 40 H 11.157806 10.230879 12.393579 11.562854 12.578084 41 H 11.162441 9.422359 12.094511 10.502151 11.793637 42 H 9.287949 8.600985 10.443906 9.836494 10.692008 43 H 2.916073 4.304252 4.246748 5.302421 5.276877 44 H 9.947230 8.448763 10.720603 9.341269 10.442491 45 H 1.084502 3.404054 2.133945 3.875360 3.386130 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398820 3.329129 0.000000 34 H 9.947062 2.562110 1.782536 0.000000 35 H 8.226974 3.061649 4.269691 4.699720 0.000000 36 H 9.963451 2.502372 4.748012 4.521814 1.777477 37 H 9.003320 2.488084 4.909185 4.831482 1.774751 38 H 8.741309 4.038721 2.568070 3.507125 3.450722 39 H 10.467947 4.301122 4.513794 4.670724 3.444625 40 H 13.943124 4.520731 6.127512 4.696249 6.453639 41 H 12.943848 5.785816 6.577192 6.217337 5.484628 42 H 12.001059 4.678428 3.636433 2.534644 6.707198 43 H 6.618938 5.166554 4.632219 5.206808 5.932658 44 H 11.473354 6.864984 4.778315 5.186496 7.124832 45 H 4.587347 6.825782 5.997251 7.007053 6.639343 46 H 4.600687 5.592671 4.468294 5.939975 3.822175 47 H 2.674366 8.951039 7.786950 9.075510 8.139094 48 H 2.673183 8.068032 6.701837 8.301003 6.074291 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963860 4.801255 0.000000 39 H 3.095681 4.632755 2.389815 0.000000 40 H 4.975366 6.200848 5.988331 4.955794 0.000000 41 H 4.460533 6.230184 4.724686 2.501780 4.297671 42 H 6.205199 6.991478 4.582162 5.346215 4.212584 43 H 6.842698 5.654907 6.600652 8.272151 9.365479 44 H 7.148552 8.296900 3.768023 4.598825 6.604876 45 H 7.950829 6.661154 7.482125 9.248868 11.196779 46 H 5.533433 4.945352 4.346079 5.923699 9.468912 47 H 9.689045 8.460589 8.859146 10.691145 13.301418 48 H 7.840542 7.199128 6.449833 8.003814 11.902905 41 42 43 44 45 41 H 0.000000 42 H 6.127857 0.000000 43 H 10.431222 7.513330 0.000000 44 H 5.502843 4.168891 9.341075 0.000000 45 H 11.600600 9.310762 2.267031 10.393007 0.000000 46 H 8.400488 8.022971 4.774091 7.655418 4.295418 47 H 13.147641 11.271562 4.702703 11.667863 2.461244 48 H 10.446529 10.256178 6.322298 9.330963 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617379 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6556267678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3349 2823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 3.99D-15 for 2631 2174. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000002890 -0.000001954 2 9 0.000000531 -0.000002468 -0.000000261 3 9 -0.000000423 0.000001275 0.000000583 4 8 -0.000000246 0.000001635 0.000000651 5 7 -0.000000030 -0.000001148 0.000002937 6 7 -0.000000172 0.000000041 -0.000001539 7 7 -0.000000286 0.000000149 0.000004021 8 7 -0.000000501 -0.000001414 0.000005262 9 7 -0.000000502 0.000002721 -0.000001121 10 6 -0.000000108 0.000000052 0.000000464 11 6 0.000000219 -0.000000372 -0.000001526 12 6 0.000000196 -0.000001472 0.000001424 13 6 -0.000000255 0.000000336 0.000000457 14 6 -0.000000052 0.000000937 -0.000002784 15 6 0.000000566 -0.000001333 -0.000001809 16 6 0.000000310 -0.000000824 0.000000194 17 6 -0.000000437 0.000001928 0.000000637 18 6 0.000000314 -0.000001160 -0.000001612 19 6 0.000000032 -0.000000614 0.000000143 20 6 -0.000000503 0.000002278 0.000000688 21 6 0.000000478 -0.000002068 0.000004090 22 6 0.000000654 -0.000002955 -0.000001832 23 6 -0.000000097 0.000000948 0.000000699 24 6 0.000000187 -0.000000283 -0.000001573 25 6 0.000000068 0.000000174 0.000005206 26 6 0.000000528 -0.000001097 -0.000001929 27 6 -0.000000172 0.000001381 -0.000001276 28 6 0.000000145 -0.000000226 -0.000002077 29 6 -0.000000122 0.000002040 -0.000000825 30 6 -0.000000059 0.000001313 -0.000001424 31 6 -0.000000663 0.000002032 -0.000001072 32 1 0.000000349 -0.000001428 -0.000001855 33 1 0.000000165 -0.000001439 0.000001570 34 1 0.000000511 -0.000002612 0.000001001 35 1 -0.000000282 0.000001984 -0.000002383 36 1 -0.000000125 0.000001465 -0.000002690 37 1 0.000000107 0.000000674 -0.000004036 38 1 -0.000000419 0.000001535 0.000001895 39 1 -0.000000670 0.000002929 0.000000851 40 1 0.000000362 -0.000001613 0.000000104 41 1 -0.000000781 0.000003498 0.000000992 42 1 0.000000381 -0.000003118 0.000003430 43 1 0.000000920 -0.000003755 -0.000002083 44 1 -0.000000659 0.000001081 0.000006200 45 1 0.000000615 -0.000002359 -0.000002388 46 1 -0.000000370 0.000001901 -0.000000780 47 1 0.000000290 -0.000000968 -0.000002145 48 1 -0.000000703 0.000003308 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000093 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 18 24 DE= 2.73D-12 DEPred=-2.17D-11 R=-1.26D-01 Trust test=-1.26D-01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00052 0.00291 0.00350 0.00451 0.00588 Eigenvalues --- 0.00820 0.00952 0.01309 0.01447 0.01483 Eigenvalues --- 0.01543 0.01811 0.01909 0.02082 0.02097 Eigenvalues --- 0.02130 0.02148 0.02153 0.02186 0.02187 Eigenvalues --- 0.02193 0.02199 0.02210 0.02215 0.02223 Eigenvalues --- 0.02241 0.02268 0.02275 0.02283 0.02304 Eigenvalues --- 0.02494 0.02511 0.02541 0.02848 0.04053 Eigenvalues --- 0.04891 0.05157 0.05353 0.05644 0.05702 Eigenvalues --- 0.05723 0.05814 0.06745 0.07086 0.07318 Eigenvalues --- 0.07815 0.08478 0.08679 0.09248 0.12484 Eigenvalues --- 0.14717 0.15120 0.15927 0.15946 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16031 0.16053 0.16173 0.16441 0.17207 Eigenvalues --- 0.17499 0.19446 0.20350 0.21206 0.22048 Eigenvalues --- 0.22527 0.22732 0.23424 0.23974 0.24101 Eigenvalues --- 0.24354 0.24422 0.24902 0.24994 0.25056 Eigenvalues --- 0.25341 0.25520 0.25987 0.26692 0.27738 Eigenvalues --- 0.28423 0.28787 0.29692 0.31032 0.31582 Eigenvalues --- 0.32644 0.33825 0.33999 0.34334 0.34546 Eigenvalues --- 0.34578 0.34599 0.34737 0.34912 0.35153 Eigenvalues --- 0.35474 0.35492 0.35548 0.35602 0.35655 Eigenvalues --- 0.35693 0.35728 0.35905 0.36127 0.36416 Eigenvalues --- 0.37302 0.39896 0.40765 0.41974 0.42679 Eigenvalues --- 0.43095 0.43502 0.44382 0.45854 0.46110 Eigenvalues --- 0.46756 0.47060 0.47297 0.47556 0.47691 Eigenvalues --- 0.48029 0.49146 0.49848 0.50732 0.52549 Eigenvalues --- 0.53092 0.53501 0.54810 0.56789 0.60994 Eigenvalues --- 0.65539 0.67411 1.30389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.76511513D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26342 0.73658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 -0.00000 0.00000 0.00000 3.29672 R2 3.24140 -0.00000 -0.00000 0.00000 -0.00000 3.24140 R3 2.55381 -0.00000 -0.00000 0.00000 -0.00000 2.55381 R4 2.53299 0.00000 -0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 -0.00000 0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 -0.00000 0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 0.00000 -0.00000 0.00000 2.53493 R10 2.44974 -0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 0.00000 0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 0.00000 2.93960 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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-3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 0.000025 0.000004 NO Predicted change in Energy=-4.424770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757953 -1.550512 2.613071 2 9 0 -3.555533 -0.924594 1.740334 3 9 0 -6.938706 -0.986787 -1.491433 4 8 0 -0.783473 0.306999 -1.221683 5 7 0 -2.204015 2.004670 0.784602 6 7 0 1.569261 -1.036864 0.238642 7 7 0 -1.994847 2.742656 -0.325165 8 7 0 -3.830002 3.466251 0.764828 9 7 0 8.696984 0.780068 -1.731289 10 6 0 -1.506693 -0.179416 -0.116590 11 6 0 -0.867537 -1.537754 0.291073 12 6 0 -1.387932 0.834105 1.047081 13 6 0 -2.976264 -0.397490 -0.489796 14 6 0 -0.783511 -2.491092 -0.903626 15 6 0 0.498785 -1.349395 0.899642 16 6 0 -3.934643 -0.764497 0.453097 17 6 0 -3.420257 -0.237409 -1.803051 18 6 0 2.669189 -0.932582 1.066589 19 6 0 -5.270052 -0.968633 0.152788 20 6 0 -4.752001 -0.433217 -2.158170 21 6 0 -3.306884 2.438541 1.412988 22 6 0 2.416323 -1.173620 2.389621 23 6 0 -5.651784 -0.795562 -1.169031 24 6 0 3.973984 -0.574158 0.479384 25 6 0 -2.993708 3.608035 -0.292514 26 6 0 5.158149 -0.666329 1.223090 27 6 0 4.034406 -0.132129 -0.848538 28 6 0 6.375425 -0.316883 0.660534 29 6 0 5.247231 0.218325 -1.422479 30 6 0 6.421099 0.127616 -0.666484 31 6 0 7.681771 0.489007 -1.256207 32 1 0 -1.519407 -1.969319 1.057782 33 1 0 -0.343634 1.144381 1.132059 34 1 0 -1.719071 0.407360 1.993689 35 1 0 -0.125267 -2.073257 -1.666051 36 1 0 -1.773598 -2.651026 -1.336488 37 1 0 -0.383514 -3.455303 -0.583000 38 1 0 -1.026647 1.241822 -1.341599 39 1 0 -2.695046 0.039596 -2.559098 40 1 0 -5.980304 -1.249254 0.920245 41 1 0 -5.093545 -0.309964 -3.178702 42 1 0 -3.674967 1.985467 2.323043 43 1 0 3.095633 -1.143292 3.228581 44 1 0 -3.115242 4.364818 -1.054093 45 1 0 5.135396 -1.024755 2.246397 46 1 0 3.117572 -0.064973 -1.422093 47 1 0 7.289608 -0.391410 1.238448 48 1 0 5.290915 0.562577 -2.449649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445178 0.000000 3 F 8.740898 4.679107 0.000000 4 O 4.531190 4.239656 6.295517 0.000000 5 N 4.975527 3.364612 6.045366 2.987508 0.000000 6 N 2.561244 5.341460 8.682233 3.077966 4.877152 7 N 5.885782 4.488959 6.301640 2.864192 1.349058 8 N 7.045087 4.506270 5.880842 4.817513 2.186423 9 N 9.345227 12.848432 15.737029 9.505922 11.254382 10 C 3.802576 2.863774 5.661166 1.407436 2.463460 11 C 2.834441 3.114746 6.351376 2.387176 3.818181 12 C 3.569811 2.876129 6.369520 2.406346 1.450898 13 C 4.990153 2.363657 4.129345 2.416670 2.826806 14 C 3.953222 4.138665 6.363558 2.816110 5.007976 15 C 1.744551 4.162297 7.820805 2.981249 4.309073 16 C 5.225301 1.351420 3.585387 3.725971 3.282264 17 C 6.219632 3.611939 3.610838 2.754451 3.633471 18 C 2.535008 6.261083 9.942739 4.323613 5.696936 19 C 6.536699 2.337053 2.342690 4.862694 4.317442 20 C 7.373784 4.107472 2.352160 4.144170 4.592977 21 C 5.820279 3.388165 5.775696 4.225229 1.341429 22 C 1.715275 6.012209 10.129859 5.047023 5.833107 23 C 7.480573 3.588220 1.340402 4.991879 4.852328 24 C 3.981048 7.642410 11.096899 5.128690 6.701580 25 C 7.009137 4.999285 6.173557 4.079869 2.086762 26 C 4.698463 8.732840 12.401824 6.498243 7.843976 27 C 4.972895 8.058376 11.025105 4.852219 6.793449 28 C 6.073733 10.007957 13.503548 7.428445 8.888858 29 C 6.290315 9.423285 12.245575 6.034698 7.973914 30 C 6.755946 10.316642 13.431560 7.228159 8.945477 31 C 8.189640 11.715568 14.696654 8.467271 10.207394 32 H 2.789390 2.388124 6.068992 3.304418 4.041769 33 H 3.266395 3.868714 7.410773 2.536684 2.078904 34 H 3.217538 2.282736 6.429176 3.350229 2.061179 35 H 4.400481 4.968864 6.901729 2.509246 5.191953 36 H 4.818600 3.952555 5.428815 3.121448 5.134178 37 H 3.891793 4.675904 7.063240 3.837029 5.915730 38 H 5.159588 4.537283 6.319935 0.973349 2.547325 39 H 6.418955 4.489457 4.494666 2.348253 3.909343 40 H 6.954174 2.580206 2.608374 5.832395 4.986660 41 H 8.326082 5.190392 2.590287 4.773603 5.423532 42 H 5.677855 2.970231 5.834082 4.872686 2.128583 43 H 2.451413 6.819143 11.090130 6.079117 6.630910 44 H 7.964977 5.998380 6.591648 4.683068 3.127529 45 H 4.424124 8.706226 12.639492 6.988144 8.073488 46 H 4.904812 7.434395 10.098677 3.923861 6.121456 47 H 6.774630 10.869832 14.500056 8.468451 9.801839 48 H 7.116461 9.900872 12.364559 6.202533 8.289390 6 7 8 9 10 6 N 0.000000 7 N 5.225468 0.000000 8 N 7.050316 2.253768 0.000000 9 N 7.614873 10.961030 13.052645 0.000000 10 C 3.212928 2.969899 4.411978 10.375109 0.000000 11 C 2.488297 4.469059 5.834441 10.047005 1.555568 12 C 3.591531 2.427750 3.601605 10.460774 1.547727 13 C 4.647711 3.294055 4.151077 11.797994 1.531821 14 C 2.992506 5.403154 6.895998 10.063066 2.546815 15 C 1.296347 4.946032 6.476652 8.869434 2.534467 16 C 5.514811 4.082723 4.243507 12.911825 2.561602 17 C 5.450040 3.618941 4.525372 12.160096 2.551321 18 C 1.380657 6.098982 7.853679 6.862623 4.405130 19 C 6.840192 4.972834 4.702822 14.201612 3.854646 20 C 6.787301 4.587808 4.959824 13.510347 3.842458 21 C 6.101993 2.198887 1.322857 12.519179 3.526187 22 C 2.315800 6.493512 7.948895 7.761797 4.760210 23 C 7.360927 5.157934 5.022126 14.445964 4.320768 24 C 2.460639 6.875717 8.792530 5.387738 5.527100 25 C 6.532833 1.321995 1.355530 12.113618 4.072708 26 C 3.739860 8.073637 9.903287 4.831539 6.815567 27 C 2.842084 6.700015 8.797739 4.832285 5.589433 28 C 4.878071 8.966261 10.884564 3.509095 7.921528 29 C 4.226380 7.747518 9.885823 3.508805 6.890504 30 C 5.071055 8.819471 10.875670 2.595988 7.952769 31 C 6.475001 9.979113 12.061073 1.158048 9.282963 32 H 3.328713 4.933689 5.913551 10.941329 2.140809 33 H 3.035653 2.721119 4.204843 9.490218 2.159692 34 H 3.997387 3.302536 3.914453 11.068359 2.200611 35 H 2.751979 5.337258 7.093686 9.272422 2.809947 36 H 4.032525 5.492133 6.787150 11.025486 2.769160 37 H 3.215162 6.409178 7.848747 10.085254 3.494353 38 H 3.798462 2.055007 4.152580 9.742385 1.936752 39 H 5.212526 3.575930 4.906993 11.446043 2.725068 40 H 7.583246 5.776700 5.184973 15.052294 4.715164 41 H 7.523271 5.202221 5.604264 13.909057 4.717953 42 H 6.401651 3.226320 2.155177 13.075005 3.916623 43 H 3.358701 7.324117 8.676542 7.724943 5.770670 44 H 7.265941 2.101911 2.150995 12.362754 4.910845 45 H 4.092499 8.464436 10.136200 5.635981 7.100399 46 H 2.469794 5.934885 8.094502 5.651507 4.806378 47 H 5.842824 9.923122 11.779286 3.488898 8.902583 48 H 4.861669 7.896106 10.097292 3.487786 7.225039 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902245 3.059835 0.000000 15 C 1.507538 2.889484 3.861688 2.489885 0.000000 16 C 3.167226 3.064977 1.393640 3.840763 4.494085 17 C 3.548610 3.660839 1.395491 3.583362 4.888758 18 C 3.670979 4.425133 5.880459 4.269876 2.216361 19 C 4.441301 4.372697 2.449609 4.854167 5.829430 20 C 4.723119 4.816295 2.436799 4.643021 6.144945 21 C 4.797919 2.527939 3.431176 6.002949 5.393988 22 C 3.914107 4.506189 6.162258 4.777044 2.434725 23 C 5.056853 5.074189 2.788947 5.161912 6.512729 24 C 4.940071 5.572758 7.019720 5.312355 3.585333 25 C 5.598243 3.473862 4.010418 6.515964 6.180199 26 C 6.159296 6.718145 8.317147 6.569323 4.720262 27 C 5.225279 5.824837 7.024856 5.364706 4.127769 28 C 7.354422 7.857730 9.422518 7.643569 5.971444 29 C 6.588662 7.106568 8.299096 6.631742 5.513414 30 C 7.537545 8.025983 9.413681 7.669437 6.301437 31 C 8.921463 9.363960 10.722265 8.981442 7.721573 32 H 1.095000 2.806526 2.643497 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189769 2.642462 34 H 2.721669 1.089877 2.897588 4.203657 3.033483 35 H 2.160570 4.172309 3.509979 1.090488 2.737918 36 H 2.170087 4.239844 2.691044 1.092346 3.443580 37 H 2.162239 4.697344 4.010145 1.092017 2.722412 38 H 3.227534 2.450010 2.685873 3.766375 3.750268 39 H 3.735144 3.917182 2.133574 3.577560 4.908435 40 H 5.159407 5.044438 3.426073 5.645824 6.479896 41 H 5.604102 5.735652 3.423559 5.339446 6.999105 42 H 4.942029 2.860811 3.752164 6.229887 5.528796 43 H 4.948865 5.363898 7.158944 5.825758 3.494289 44 H 6.457709 4.456957 4.797637 7.243143 7.037791 45 H 6.334166 6.888217 8.583662 6.863399 4.839142 46 H 4.580952 5.215816 6.173701 4.623128 3.728034 47 H 8.291600 8.765741 10.410331 8.612340 6.866425 48 H 7.060416 7.543729 8.550380 6.972355 6.151251 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634397 6.767530 0.000000 19 C 1.383898 2.789576 7.991738 0.000000 20 C 2.756182 1.392118 8.106941 2.428080 0.000000 21 C 3.402194 4.185268 6.870073 4.129282 4.805052 22 C 6.652239 7.247114 1.368376 8.007859 8.521471 23 C 2.362379 2.386048 8.617155 1.386679 1.385388 24 C 7.910961 7.745819 1.475049 9.258211 9.116982 25 C 4.534351 4.153445 7.384631 5.130880 4.785811 26 C 9.125865 9.106622 2.508049 10.487341 10.473698 27 C 8.099376 7.516261 2.484402 9.395495 8.888574 28 C 10.321865 10.101038 3.778909 11.674747 11.479470 29 C 9.422874 8.687801 3.763821 10.700635 10.047408 30 C 10.454220 9.913492 4.266661 11.770980 11.286178 31 C 11.808221 11.139199 5.704584 13.109527 12.500509 32 H 2.765973 3.846701 4.315001 3.985941 4.811613 33 H 4.123124 4.470998 3.659940 5.449165 5.722598 34 H 2.942012 4.210107 4.681003 4.229863 5.209911 35 H 4.551372 3.774396 4.071541 5.567511 4.933415 36 H 3.381083 2.958836 5.335371 4.156149 3.803251 37 H 4.574326 4.589681 4.290018 5.532013 5.540564 38 H 3.962662 2.851391 4.917988 5.012563 4.165430 39 H 3.355069 1.083638 6.547194 3.873179 2.148339 40 H 2.153589 3.872211 8.656525 1.082680 3.413398 41 H 3.839221 2.167388 8.869622 3.400563 1.083203 42 H 3.335631 4.693688 7.095209 3.997626 5.204931 43 H 7.567799 8.282196 2.213699 8.914914 9.544981 44 H 5.408597 4.672737 8.125231 5.877540 5.188363 45 H 9.249285 9.498271 2.735438 10.614127 10.840238 46 H 7.330718 6.551189 2.673450 8.581905 7.912496 47 H 11.257877 11.134435 4.655177 12.619703 12.511559 48 H 9.762068 8.771692 4.633884 10.984138 10.096372 21 22 23 24 25 21 C 0.000000 22 C 6.837881 0.000000 23 C 4.756553 8.826170 0.000000 24 C 7.934671 2.536665 9.768403 0.000000 25 C 2.091538 7.702371 5.217789 8.163044 0.000000 26 C 9.018485 3.022540 11.072199 1.401372 9.328452 27 C 8.100456 3.766771 9.714171 1.400862 7.980751 28 C 10.094833 4.404342 12.174982 2.421967 10.202644 29 C 9.281278 4.948097 10.949006 2.422038 8.982207 30 C 10.212650 5.203001 12.118552 2.791750 10.044489 31 C 11.475008 6.616747 13.395574 4.229690 11.163462 32 H 4.769746 4.230473 4.838692 5.697224 5.924841 33 H 3.245708 3.817323 6.102036 4.692673 3.888688 34 H 2.642737 4.444969 5.188068 5.972217 4.134700 35 H 6.321352 4.870062 5.694025 4.863542 6.510886 36 H 5.984503 5.798453 4.302454 6.375380 6.461764 37 H 6.875133 4.677781 5.930626 5.330801 7.535797 38 H 3.770857 5.622314 5.056936 5.623173 3.250981 39 H 4.680465 7.217188 3.372251 7.354252 4.237967 40 H 4.581463 8.524561 2.163062 9.986890 5.829563 41 H 5.641813 9.388836 2.141545 9.781180 5.300011 42 H 1.081185 6.862075 4.882265 8.273887 3.152456 43 H 7.557654 1.079924 9.796796 2.941683 8.488421 44 H 3.135883 8.551706 5.751242 8.775087 1.080506 45 H 9.163028 2.726909 11.317284 2.162002 9.694903 46 H 7.455126 4.031131 8.803375 2.146701 7.219051 47 H 10.969262 5.068131 13.169620 3.406308 11.139389 48 H 9.610481 5.890347 11.100773 3.406715 9.086420 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428623 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722268 2.455585 2.455178 1.437940 32 H 6.805503 6.152573 8.075687 7.531591 8.391773 33 H 5.792804 4.971868 6.892270 6.216190 7.073201 34 H 7.003056 6.439861 8.235454 7.761141 8.568381 35 H 6.183936 4.662530 7.124384 5.845888 6.978386 36 H 7.651116 6.349476 8.708783 7.585026 8.678871 37 H 6.461452 5.534619 7.555085 6.775364 7.690710 38 H 6.962067 5.267363 7.824882 6.357330 7.560830 39 H 8.745053 6.945576 9.631539 8.025186 9.310952 40 H 11.157807 10.230884 12.393579 11.562858 12.578087 41 H 11.162438 9.422356 12.094505 10.502146 11.793631 42 H 9.287941 8.601021 10.443904 9.836531 10.692026 43 H 2.916070 4.304259 4.246747 5.302428 5.276880 44 H 9.947211 8.448802 10.720589 9.341310 10.442505 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394492 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.800999 0.000000 33 H 8.398836 3.329126 0.000000 34 H 9.947076 2.562107 1.782536 0.000000 35 H 8.226968 3.061649 4.269695 4.699720 0.000000 36 H 9.963446 2.502372 4.748013 4.521811 1.777477 37 H 9.003311 2.488085 4.909186 4.831481 1.774751 38 H 8.741314 4.038720 2.568070 3.507125 3.450725 39 H 10.467942 4.301126 4.513793 4.670723 3.444625 40 H 13.943127 4.520732 6.127512 4.696249 6.453632 41 H 12.943842 5.785821 6.577191 6.217336 5.484624 42 H 12.001079 4.678425 3.636433 2.534644 6.707196 43 H 6.618942 5.166554 4.632214 5.206809 5.932660 44 H 11.473371 6.864983 4.778315 5.186496 7.124833 45 H 4.587346 6.825790 5.997222 7.007035 6.639366 46 H 4.600687 5.592664 4.468353 5.940016 3.822136 47 H 2.674366 8.951043 7.786934 9.075501 8.139109 48 H 2.673183 8.068026 6.701885 8.301039 6.074263 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963865 4.801257 0.000000 39 H 3.095688 4.632759 2.389813 0.000000 40 H 4.975358 6.200844 5.988332 4.955794 0.000000 41 H 4.460535 6.230186 4.724685 2.501780 4.297671 42 H 6.205194 6.991475 4.582162 5.346210 4.212582 43 H 6.842699 5.654910 6.600645 8.272147 9.365483 44 H 7.148554 8.296900 3.768022 4.598821 6.604877 45 H 7.950850 6.661187 7.482103 9.248862 11.196779 46 H 5.533403 4.945302 4.346119 5.923702 9.468919 47 H 9.689059 8.460609 8.859130 10.691138 13.301417 48 H 7.840517 7.199088 6.449863 8.003815 11.902911 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.431220 7.513332 0.000000 44 H 5.502839 4.168891 9.341068 0.000000 45 H 11.600598 9.310736 2.267018 10.392967 0.000000 46 H 8.400485 8.023025 4.774099 7.655485 4.295418 47 H 13.147636 11.271547 4.702699 11.667834 2.461243 48 H 10.446523 10.256229 6.322306 9.331028 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617378 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6555188114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1473 493. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000000612 -0.000002927 -0.000001889 2 9 0.000000540 -0.000002453 -0.000000138 3 9 -0.000000362 0.000001277 0.000000609 4 8 -0.000000228 0.000001568 0.000000659 5 7 0.000000087 -0.000001333 0.000003135 6 7 0.000000069 -0.000000004 -0.000001423 7 7 -0.000000271 0.000000195 0.000003773 8 7 -0.000000149 -0.000001440 0.000005124 9 7 -0.000000497 0.000002749 -0.000001115 10 6 -0.000000004 0.000000021 0.000000309 11 6 0.000000231 -0.000000442 -0.000001516 12 6 0.000000205 -0.000001488 0.000001403 13 6 -0.000000205 0.000000381 0.000000474 14 6 -0.000000075 0.000000996 -0.000002764 15 6 0.000000408 -0.000001267 -0.000001806 16 6 0.000000272 -0.000000838 0.000000180 17 6 -0.000000503 0.000001915 0.000000555 18 6 0.000000404 -0.000001111 -0.000001697 19 6 -0.000000056 -0.000000596 0.000000098 20 6 -0.000000515 0.000002250 0.000000748 21 6 0.000000214 -0.000001824 0.000003979 22 6 0.000000743 -0.000002886 -0.000002036 23 6 -0.000000108 0.000000974 0.000000641 24 6 0.000000117 -0.000000321 -0.000001572 25 6 -0.000000293 0.000000275 0.000005461 26 6 0.000000344 -0.000001114 -0.000002047 27 6 -0.000000196 0.000001340 -0.000001074 28 6 0.000000148 -0.000000364 -0.000001868 29 6 -0.000000412 0.000002103 -0.000000904 30 6 -0.000000121 0.000001285 -0.000001346 31 6 -0.000000385 0.000002099 -0.000001216 32 1 0.000000349 -0.000001450 -0.000001873 33 1 0.000000203 -0.000001406 0.000001572 34 1 0.000000474 -0.000002619 0.000001057 35 1 -0.000000266 0.000001999 -0.000002405 36 1 -0.000000127 0.000001464 -0.000002690 37 1 0.000000118 0.000000671 -0.000004035 38 1 -0.000000418 0.000001508 0.000001927 39 1 -0.000000649 0.000002899 0.000000856 40 1 0.000000362 -0.000001596 0.000000118 41 1 -0.000000770 0.000003476 0.000001006 42 1 0.000000410 -0.000003143 0.000003460 43 1 0.000000921 -0.000003756 -0.000002069 44 1 -0.000000610 0.000001004 0.000006234 45 1 0.000000646 -0.000002416 -0.000002411 46 1 -0.000000322 0.000001965 -0.000000761 47 1 0.000000334 -0.000001010 -0.000002177 48 1 -0.000000669 0.000003388 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000049 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 18 25 DE= 2.64D-11 DEPred=-4.42D-11 R=-5.96D-01 Trust test=-5.96D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00084 0.00270 0.00369 0.00459 0.00537 Eigenvalues --- 0.00776 0.00947 0.01247 0.01407 0.01478 Eigenvalues --- 0.01543 0.01811 0.01913 0.02087 0.02099 Eigenvalues --- 0.02147 0.02148 0.02162 0.02186 0.02187 Eigenvalues --- 0.02190 0.02197 0.02208 0.02216 0.02223 Eigenvalues --- 0.02241 0.02265 0.02274 0.02283 0.02305 Eigenvalues --- 0.02495 0.02510 0.02530 0.02827 0.04048 Eigenvalues --- 0.04878 0.05142 0.05338 0.05642 0.05701 Eigenvalues --- 0.05726 0.05815 0.06714 0.06996 0.07087 Eigenvalues --- 0.07753 0.08417 0.08642 0.09246 0.12437 Eigenvalues --- 0.14022 0.14913 0.15937 0.15956 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16029 0.16042 0.16162 0.16430 0.17157 Eigenvalues --- 0.17445 0.19184 0.20330 0.20853 0.22046 Eigenvalues --- 0.22492 0.22734 0.23398 0.23966 0.24057 Eigenvalues --- 0.24318 0.24384 0.24906 0.24973 0.25010 Eigenvalues --- 0.25351 0.25531 0.25978 0.26672 0.27752 Eigenvalues --- 0.28086 0.28715 0.29629 0.31029 0.31456 Eigenvalues --- 0.32550 0.33777 0.34001 0.34369 0.34546 Eigenvalues --- 0.34574 0.34602 0.34715 0.34913 0.35076 Eigenvalues --- 0.35471 0.35493 0.35522 0.35605 0.35657 Eigenvalues --- 0.35676 0.35711 0.35905 0.36122 0.36417 Eigenvalues --- 0.37127 0.39845 0.40645 0.41944 0.42652 Eigenvalues --- 0.42706 0.43321 0.44199 0.45667 0.45958 Eigenvalues --- 0.46715 0.46919 0.47263 0.47517 0.47631 Eigenvalues --- 0.48038 0.49007 0.49633 0.50462 0.52591 Eigenvalues --- 0.53084 0.53392 0.54792 0.56768 0.60797 Eigenvalues --- 0.65393 0.66887 1.30277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.25629095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78728 0.21272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 -0.00000 0.00000 0.00000 3.29672 R2 3.24140 0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 0.00000 0.00000 0.00000 0.00000 2.55381 R4 2.53299 0.00000 -0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 0.00000 0.00000 0.00000 2.65967 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 -0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 0.00000 -0.00000 0.00000 0.00000 2.53493 R10 2.44974 -0.00000 0.00000 -0.00000 0.00000 2.44974 R11 2.60906 -0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 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-0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R41 2.64725 0.00000 -0.00000 -0.00000 -0.00000 2.64725 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64605 0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71731 -0.00000 0.00000 -0.00000 -0.00000 2.71731 A1 1.56115 -0.00000 -0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 -0.00000 -0.00000 0.00000 -0.00000 1.87578 A3 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26352 0.00000 0.00000 -0.00000 -0.00000 2.26352 A6 1.95013 0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92930 0.00000 -0.00000 0.00000 0.00000 1.92930 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91105 -0.00000 -0.00000 0.00000 0.00000 1.91105 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94882 -0.00000 0.00000 -0.00000 -0.00000 1.94882 A17 1.85776 0.00000 0.00000 -0.00000 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1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11381 -0.00000 -0.00000 -0.00000 -0.00000 2.11381 A38 2.18059 0.00000 -0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 -0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06346 -0.00000 -0.00000 0.00000 0.00000 2.06346 A44 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07641 0.00000 0.00000 -0.00000 0.00000 2.07641 A47 2.20330 0.00000 -0.00000 0.00000 -0.00000 2.20330 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 -0.00000 -0.00000 2.11465 A50 2.12640 0.00000 -0.00000 0.00000 0.00000 2.12640 A51 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 A52 2.12464 0.00000 0.00000 -0.00000 -0.00000 2.12464 A53 2.09168 0.00000 -0.00000 0.00000 0.00000 2.09168 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21849 -0.00000 -0.00000 0.00000 0.00000 2.21849 A57 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A59 2.25227 -0.00000 -0.00000 -0.00000 -0.00000 2.25227 A60 2.06664 -0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13464 0.00000 -0.00000 0.00000 0.00000 2.13464 A63 2.11791 -0.00000 -0.00000 -0.00000 -0.00000 2.11791 A64 2.08540 0.00000 -0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00088 0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 -0.00000 0.00000 -0.00000 2.09990 A71 2.07695 -0.00000 0.00000 -0.00000 0.00000 2.07695 A72 2.10572 -0.00000 -0.00000 0.00000 0.00000 2.10572 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0.00000 0.00000 -0.82137 D7 1.30070 -0.00000 0.00000 0.00000 0.00000 1.30070 D8 3.02896 0.00000 0.00000 -0.00000 -0.00000 3.02896 D9 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D10 -1.01987 0.00000 0.00000 -0.00000 -0.00000 -1.01987 D11 1.05749 -0.00000 0.00000 -0.00000 -0.00000 1.05749 D12 3.12684 0.00000 0.00000 -0.00000 -0.00000 3.12683 D13 1.96650 -0.00000 0.00000 -0.00001 -0.00001 1.96649 D14 -2.23933 -0.00000 0.00000 -0.00001 -0.00001 -2.23933 D15 -0.16998 0.00000 0.00000 -0.00001 -0.00001 -0.16999 D16 -0.01983 0.00000 -0.00000 0.00000 0.00000 -0.01983 D17 3.12896 -0.00000 -0.00000 -0.00000 -0.00000 3.12896 D18 -3.01907 0.00000 -0.00000 0.00001 0.00001 -3.01907 D19 0.12971 -0.00000 -0.00000 0.00000 0.00000 0.12972 D20 -0.00440 0.00000 0.00000 0.00001 0.00001 -0.00439 D21 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D22 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D23 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 -0.00000 0.00000 -0.00000 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0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D86 -3.12665 0.00000 0.00000 -0.00000 0.00000 -3.12665 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95718 0.00000 0.00001 0.00000 0.00001 -2.95717 D90 0.18448 0.00000 0.00001 0.00000 0.00001 0.18449 D91 0.19256 0.00000 0.00001 0.00000 0.00001 0.19257 D92 -2.94896 0.00000 0.00001 0.00000 0.00001 -2.94895 D93 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 0.00000 -0.00000 0.00000 0.00000 -0.00219 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 0.00000 0.00000 0.02107 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13519 -0.00000 -0.00000 0.00000 -0.00000 3.13519 D106 -0.00352 0.00000 -0.00000 -0.00000 -0.00000 -0.00352 D107 -0.00633 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13814 0.00000 -0.00000 -0.00000 -0.00000 3.13814 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12438 -0.00000 -0.00000 -0.00000 -0.00000 3.12438 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13411 -0.00000 -0.00000 -0.00000 -0.00000 3.13411 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.868897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757952 -1.550502 2.613074 2 9 0 -3.555529 -0.924597 1.740334 3 9 0 -6.938706 -0.986787 -1.491429 4 8 0 -0.783472 0.307000 -1.221682 5 7 0 -2.204015 2.004670 0.784601 6 7 0 1.569261 -1.036860 0.238643 7 7 0 -1.994846 2.742657 -0.325166 8 7 0 -3.830010 3.466242 0.764817 9 7 0 8.696985 0.780064 -1.731289 10 6 0 -1.506693 -0.179415 -0.116590 11 6 0 -0.867537 -1.537753 0.291075 12 6 0 -1.387932 0.834106 1.047080 13 6 0 -2.976264 -0.397488 -0.489796 14 6 0 -0.783511 -2.491092 -0.903623 15 6 0 0.498786 -1.349392 0.899643 16 6 0 -3.934642 -0.764498 0.453098 17 6 0 -3.420258 -0.237407 -1.803050 18 6 0 2.669189 -0.932580 1.066590 19 6 0 -5.270051 -0.968634 0.152790 20 6 0 -4.752002 -0.433215 -2.158168 21 6 0 -3.306889 2.438536 1.412981 22 6 0 2.416324 -1.173618 2.389622 23 6 0 -5.651783 -0.795562 -1.169028 24 6 0 3.973984 -0.574157 0.479384 25 6 0 -2.993710 3.608032 -0.292520 26 6 0 5.158151 -0.666340 1.223087 27 6 0 4.034405 -0.132119 -0.848534 28 6 0 6.375427 -0.316895 0.660531 29 6 0 5.247231 0.218335 -1.422475 30 6 0 6.421100 0.127615 -0.666484 31 6 0 7.681772 0.489005 -1.256207 32 1 0 -1.519406 -1.969316 1.057783 33 1 0 -0.343633 1.144383 1.132057 34 1 0 -1.719069 0.407362 1.993689 35 1 0 -0.125268 -2.073257 -1.666050 36 1 0 -1.773598 -2.651028 -1.336484 37 1 0 -0.383512 -3.455302 -0.582997 38 1 0 -1.026645 1.241823 -1.341598 39 1 0 -2.695047 0.039599 -2.559098 40 1 0 -5.980302 -1.249256 0.920248 41 1 0 -5.093547 -0.309961 -3.178700 42 1 0 -3.674974 1.985461 2.323034 43 1 0 3.095634 -1.143291 3.228581 44 1 0 -3.115244 4.364814 -1.054100 45 1 0 5.135398 -1.024775 2.246391 46 1 0 3.117571 -0.064954 -1.422087 47 1 0 7.289611 -0.391431 1.238443 48 1 0 5.290913 0.562594 -2.449643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445172 0.000000 3 F 8.740896 4.679107 0.000000 4 O 4.531187 4.239655 6.295518 0.000000 5 N 4.975521 3.364613 6.045363 2.987507 0.000000 6 N 2.561244 5.341456 8.682232 3.077964 4.877149 7 N 5.885776 4.488961 6.301640 2.864191 1.349059 8 N 7.045081 4.506267 5.880825 4.817508 2.186423 9 N 9.345226 12.848430 15.737030 9.505922 11.254384 10 C 3.802573 2.863773 5.661166 1.407436 2.463459 11 C 2.834441 3.114742 6.351376 2.387177 3.818180 12 C 3.569805 2.876129 6.369519 2.406345 1.450898 13 C 4.990151 2.363657 4.129345 2.416671 2.826803 14 C 3.953224 4.138660 6.363559 2.816111 5.007975 15 C 1.744551 4.162293 7.820805 2.981248 4.309072 16 C 5.225298 1.351420 3.585387 3.725972 3.282263 17 C 6.219631 3.611939 3.610838 2.754452 3.633468 18 C 2.535008 6.261080 9.942738 4.323612 5.696935 19 C 6.536695 2.337054 2.342690 4.862695 4.317441 20 C 7.373783 4.107472 2.352160 4.144171 4.592974 21 C 5.820273 3.388163 5.775684 4.225225 1.341429 22 C 1.715275 6.012206 10.129859 5.047023 5.833107 23 C 7.480571 3.588220 1.340402 4.991880 4.852326 24 C 3.981048 7.642407 11.096899 5.128689 6.701580 25 C 7.009131 4.999286 6.173551 4.079866 2.086762 26 C 4.698463 8.732839 12.401824 6.498244 7.843982 27 C 4.972895 8.058373 11.025105 4.852217 6.793444 28 C 6.073733 10.007956 13.503549 7.428446 8.888863 29 C 6.290315 9.423282 12.245576 6.034696 7.973910 30 C 6.755946 10.316639 13.431561 7.228158 8.945478 31 C 8.189640 11.715565 14.696655 8.467271 10.207395 32 H 2.789390 2.388119 6.068991 3.304418 4.041767 33 H 3.266390 3.868715 7.410772 2.536682 2.078904 34 H 3.217531 2.282737 6.429176 3.350228 2.061179 35 H 4.400483 4.968860 6.901728 2.509247 5.191952 36 H 4.818601 3.952551 5.428816 3.121451 5.134177 37 H 3.891795 4.675899 7.063242 3.837031 5.915729 38 H 5.159582 4.537283 6.319938 0.973348 2.547323 39 H 6.418955 4.489457 4.494666 2.348256 3.909340 40 H 6.954170 2.580207 2.608374 5.832395 4.986659 41 H 8.326081 5.190392 2.590287 4.773605 5.423529 42 H 5.677851 2.970226 5.834066 4.872682 2.128583 43 H 2.451413 6.819141 11.090129 6.079116 6.630911 44 H 7.964972 5.998381 6.591642 4.683065 3.127529 45 H 4.424125 8.706225 12.639491 6.988146 8.073497 46 H 4.904811 7.434390 10.098677 3.923856 6.121445 47 H 6.774630 10.869831 14.500057 8.468452 9.801847 48 H 7.116460 9.900868 12.364560 6.202530 8.289383 6 7 8 9 10 6 N 0.000000 7 N 5.225465 0.000000 8 N 7.050313 2.253768 0.000000 9 N 7.614873 10.961030 13.052651 0.000000 10 C 3.212926 2.969899 4.411972 10.375109 0.000000 11 C 2.488297 4.469058 5.834436 10.047004 1.555568 12 C 3.591528 2.427750 3.601605 10.460774 1.547727 13 C 4.647710 3.294054 4.151066 11.797994 1.531821 14 C 2.992507 5.403154 6.895991 10.063066 2.546815 15 C 1.296347 4.946030 6.476649 8.869434 2.534466 16 C 5.514809 4.082724 4.243498 12.911824 2.561602 17 C 5.450040 3.618939 4.525357 12.160097 2.551322 18 C 1.380657 6.098981 7.853680 6.862623 4.405129 19 C 6.840190 4.972835 4.702810 14.201612 3.854646 20 C 6.787301 4.587807 4.959807 13.510349 3.842459 21 C 6.101991 2.198887 1.322857 12.519183 3.526182 22 C 2.315800 6.493512 7.948898 7.761796 4.760210 23 C 7.360927 5.157934 5.022110 14.445964 4.320768 24 C 2.460639 6.875717 8.792533 5.387738 5.527099 25 C 6.532830 1.321995 1.355530 12.113621 4.072705 26 C 3.739859 8.073642 9.903297 4.831539 6.815568 27 C 2.842085 6.700008 8.797735 4.832285 5.589432 28 C 4.878071 8.966266 10.884574 3.509095 7.921530 29 C 4.226381 7.747513 9.885821 3.508804 6.890502 30 C 5.071055 8.819471 10.875675 2.595988 7.952769 31 C 6.475001 9.979113 12.061078 1.158048 9.282963 32 H 3.328713 4.933688 5.913545 10.941328 2.140809 33 H 3.035651 2.721118 4.204845 9.490219 2.159692 34 H 3.997384 3.302536 3.914454 11.068358 2.200611 35 H 2.751981 5.337258 7.093679 9.272424 2.809947 36 H 4.032526 5.492135 6.787142 11.025487 2.769161 37 H 3.215163 6.409178 7.848740 10.085253 3.494354 38 H 3.798458 2.055005 4.152575 9.742384 1.936752 39 H 5.212527 3.575927 4.906979 11.446045 2.725068 40 H 7.583244 5.776702 5.184962 15.052293 4.715164 41 H 7.523272 5.202219 5.604245 13.909059 4.717953 42 H 6.401649 3.226320 2.155178 13.075010 3.916618 43 H 3.358701 7.324117 8.676547 7.724943 5.770671 44 H 7.265938 2.101911 2.150995 12.362758 4.910843 45 H 4.092498 8.464445 10.136215 5.635981 7.100401 46 H 2.469795 5.934872 8.094491 5.651506 4.806375 47 H 5.842823 9.923130 11.779301 3.488898 8.902585 48 H 4.861670 7.896097 10.097285 3.487786 7.225037 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902245 3.059836 0.000000 15 C 1.507538 2.889482 3.861687 2.489886 0.000000 16 C 3.167224 3.064977 1.393640 3.840761 4.494083 17 C 3.548612 3.660838 1.395491 3.583365 4.888759 18 C 3.670979 4.425132 5.880459 4.269876 2.216361 19 C 4.441300 4.372697 2.449609 4.854166 5.829429 20 C 4.723120 4.816294 2.436799 4.643023 6.144946 21 C 4.797915 2.527939 3.431167 6.002944 5.393986 22 C 3.914107 4.506188 6.162258 4.777043 2.434725 23 C 5.056853 5.074188 2.788947 5.161913 6.512728 24 C 4.940071 5.572758 7.019720 5.312355 3.585333 25 C 5.598240 3.473862 4.010413 6.515961 6.180197 26 C 6.159295 6.718148 8.317148 6.569320 4.720261 27 C 5.225280 5.824833 7.024855 5.364710 4.127770 28 C 7.354421 7.857733 9.422519 7.643566 5.971444 29 C 6.588663 7.106565 8.299096 6.631746 5.513414 30 C 7.537545 8.025983 9.413681 7.669437 6.301437 31 C 8.921463 9.363960 10.722265 8.981442 7.721573 32 H 1.095000 2.806525 2.643497 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189769 2.642461 34 H 2.721668 1.089877 2.897589 4.203656 3.033481 35 H 2.160570 4.172309 3.509979 1.090488 2.737919 36 H 2.170087 4.239844 2.691045 1.092346 3.443580 37 H 2.162239 4.697343 4.010146 1.092017 2.722411 38 H 3.227534 2.450009 2.685875 3.766377 3.750266 39 H 3.735146 3.917182 2.133574 3.577564 4.908437 40 H 5.159405 5.044437 3.426073 5.645821 6.479894 41 H 5.604103 5.735651 3.423559 5.339449 6.999106 42 H 4.942023 2.860811 3.752153 6.229880 5.528794 43 H 4.948865 5.363898 7.158945 5.825757 3.494289 44 H 6.457706 4.456957 4.797632 7.243140 7.037789 45 H 6.334164 6.888223 8.583663 6.863393 4.839141 46 H 4.580954 5.215808 6.173699 4.623136 3.728035 47 H 8.291599 8.765746 10.410332 8.612335 6.866424 48 H 7.060417 7.543723 8.550378 6.972360 6.151252 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634396 6.767530 0.000000 19 C 1.383898 2.789576 7.991737 0.000000 20 C 2.756181 1.392118 8.106942 2.428080 0.000000 21 C 3.402187 4.185257 6.870074 4.129273 4.805040 22 C 6.652238 7.247115 1.368376 8.007858 8.521472 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910960 7.745820 1.475049 9.258210 9.116983 25 C 4.534348 4.153438 7.384630 5.130877 4.785803 26 C 9.125864 9.106623 2.508048 10.487340 10.473699 27 C 8.099374 7.516262 2.484402 9.395494 8.888575 28 C 10.321865 10.101039 3.778909 11.674747 11.479472 29 C 9.422872 8.687802 3.763821 10.700634 10.047409 30 C 10.454220 9.913493 4.266660 11.770980 11.286180 31 C 11.808220 11.139200 5.704584 13.109527 12.500510 32 H 2.765971 3.846702 4.315001 3.985939 4.811614 33 H 4.123124 4.470997 3.659940 5.449164 5.722597 34 H 2.942012 4.210107 4.681001 4.229863 5.209911 35 H 4.551370 3.774398 4.071542 5.567509 4.933416 36 H 3.381081 2.958841 5.335371 4.156148 3.803255 37 H 4.574324 4.589685 4.290017 5.532012 5.540567 38 H 3.962664 2.851394 4.917986 5.012565 4.165433 39 H 3.355069 1.083638 6.547196 3.873179 2.148339 40 H 2.153589 3.872211 8.656523 1.082680 3.413398 41 H 3.839221 2.167388 8.869623 3.400563 1.083203 42 H 3.335620 4.693676 7.095211 3.997612 5.204917 43 H 7.567798 8.282197 2.213699 8.914913 9.544981 44 H 5.408594 4.672729 8.125231 5.877537 5.188355 45 H 9.249285 9.498272 2.735438 10.614127 10.840239 46 H 7.330715 6.551189 2.673450 8.581903 7.912497 47 H 11.257877 11.134437 4.655177 12.619703 12.511561 48 H 9.762067 8.771692 4.633884 10.984137 10.096373 21 22 23 24 25 21 C 0.000000 22 C 6.837884 0.000000 23 C 4.756542 8.826170 0.000000 24 C 7.934673 2.536665 9.768403 0.000000 25 C 2.091538 7.702372 5.217783 8.163045 0.000000 26 C 9.018493 3.022541 11.072199 1.401372 9.328460 27 C 8.100452 3.766771 9.714171 1.400862 7.980745 28 C 10.094842 4.404342 12.174983 2.421967 10.202651 29 C 9.281275 4.948096 10.949006 2.422038 8.982202 30 C 10.212654 5.203001 12.118552 2.791750 10.044491 31 C 11.475012 6.616746 13.395574 4.229690 11.163465 32 H 4.769741 4.230473 4.838691 5.697224 5.924838 33 H 3.245710 3.817324 6.102036 4.692673 3.888688 34 H 2.642738 4.444968 5.188068 5.972216 4.134701 35 H 6.321347 4.870063 5.694024 4.863544 6.510883 36 H 5.984497 5.798452 4.302455 6.375380 6.461762 37 H 6.875128 4.677780 5.930627 5.330800 7.535794 38 H 3.770854 5.622311 5.056938 5.623171 3.250978 39 H 4.680455 7.217190 3.372251 7.354254 4.237959 40 H 4.581455 8.524559 2.163062 9.986888 5.829561 41 H 5.641801 9.388837 2.141545 9.781181 5.300002 42 H 1.081185 6.862079 4.882250 8.273890 3.152456 43 H 7.557658 1.079924 9.796795 2.941683 8.488423 44 H 3.135883 8.551707 5.751236 8.775088 1.080506 45 H 9.163041 2.726910 11.317284 2.162002 9.694915 46 H 7.455116 4.031130 8.803374 2.146701 7.219038 47 H 10.969275 5.068131 13.169621 3.406308 11.139400 48 H 9.610475 5.890346 11.100774 3.406715 9.086411 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805501 6.152574 8.075686 7.531592 8.391773 33 H 5.792809 4.971863 6.892274 6.216186 7.073201 34 H 7.003058 6.439856 8.235456 7.761137 8.568380 35 H 6.183934 4.662535 7.124382 5.845893 6.978388 36 H 7.651113 6.349480 8.708780 7.585030 8.678872 37 H 6.461445 5.534623 7.555079 6.775367 7.690709 38 H 6.962068 5.267358 7.824883 6.357325 7.560829 39 H 8.745055 6.945578 9.631542 8.025188 9.310954 40 H 11.157806 10.230882 12.393578 11.562857 12.578086 41 H 11.162439 9.422357 12.094507 10.502148 11.793633 42 H 9.287951 8.601018 10.443913 9.836530 10.692030 43 H 2.916071 4.304257 4.246747 5.302426 5.276880 44 H 9.947219 8.448796 10.720597 9.341305 10.442507 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394492 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.800999 0.000000 33 H 8.398837 3.329126 0.000000 34 H 9.947075 2.562106 1.782536 0.000000 35 H 8.226970 3.061649 4.269695 4.699720 0.000000 36 H 9.963447 2.502371 4.748014 4.521811 1.777477 37 H 9.003309 2.488085 4.909185 4.831480 1.774751 38 H 8.741313 4.038720 2.568067 3.507124 3.450726 39 H 10.467945 4.301128 4.513792 4.670723 3.444628 40 H 13.943126 4.520729 6.127512 4.696249 6.453630 41 H 12.943844 5.785821 6.577190 6.217336 5.484626 42 H 12.001084 4.678418 3.636436 2.534645 6.707190 43 H 6.618941 5.166554 4.632216 5.206808 5.932661 44 H 11.473373 6.864980 4.778314 5.186497 7.124830 45 H 4.587346 6.825788 5.997230 7.007039 6.639361 46 H 4.600687 5.592666 4.468342 5.940008 3.822146 47 H 2.674366 8.951041 7.786941 9.075505 8.139105 48 H 2.673183 8.068027 6.701878 8.301033 6.074270 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963869 4.801258 0.000000 39 H 3.095694 4.632764 2.389815 0.000000 40 H 4.975355 6.200842 5.988334 4.955794 0.000000 41 H 4.460539 6.230190 4.724688 2.501779 4.297671 42 H 6.205186 6.991469 4.582158 5.346199 4.212569 43 H 6.842698 5.654908 6.600643 8.272149 9.365481 44 H 7.148551 8.296897 3.768020 4.598812 6.604876 45 H 7.950844 6.661176 7.482106 9.248865 11.196778 46 H 5.533411 4.945312 4.346109 5.923703 9.468917 47 H 9.689054 8.460600 8.859133 10.691141 13.301417 48 H 7.840523 7.199094 6.449857 8.003816 11.902909 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.431221 7.513337 0.000000 44 H 5.502829 4.168891 9.341070 0.000000 45 H 11.600599 9.310749 2.267021 10.392979 0.000000 46 H 8.400486 8.023017 4.774098 7.655471 4.295418 47 H 13.147638 11.271560 4.702700 11.667846 2.461243 48 H 10.446526 10.256224 6.322304 9.331018 4.959502 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617378 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6560969931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2336 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2278 86. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000000811 -0.000003601 -0.000002034 2 9 0.000000454 -0.000002380 -0.000000118 3 9 -0.000000344 0.000001277 0.000000614 4 8 -0.000000369 0.000001352 0.000000601 5 7 -0.000000090 -0.000001031 0.000003101 6 7 0.000000086 -0.000000552 -0.000001504 7 7 -0.000000119 0.000000264 0.000003997 8 7 0.000000116 -0.000001014 0.000005530 9 7 -0.000000586 0.000002733 -0.000001075 10 6 0.000000041 -0.000000019 0.000000378 11 6 0.000000159 -0.000000382 -0.000001557 12 6 0.000000199 -0.000001305 0.000001468 13 6 -0.000000186 0.000000311 0.000000255 14 6 -0.000000039 0.000000983 -0.000002750 15 6 0.000000397 -0.000000640 -0.000001716 16 6 0.000000259 -0.000000909 0.000000185 17 6 -0.000000436 0.000001926 0.000000667 18 6 0.000000277 -0.000001184 -0.000001714 19 6 0.000000031 -0.000000593 0.000000153 20 6 -0.000000497 0.000002253 0.000000743 21 6 0.000000172 -0.000002145 0.000003804 22 6 0.000000685 -0.000002467 -0.000001816 23 6 -0.000000164 0.000000982 0.000000628 24 6 0.000000214 -0.000000347 -0.000001573 25 6 -0.000000546 -0.000000167 0.000005160 26 6 0.000000415 -0.000001091 -0.000002007 27 6 -0.000000238 0.000001336 -0.000001166 28 6 0.000000068 -0.000000390 -0.000001746 29 6 -0.000000440 0.000002078 -0.000000905 30 6 -0.000000195 0.000001282 -0.000001361 31 6 -0.000000134 0.000002152 -0.000001328 32 1 0.000000431 -0.000001455 -0.000001933 33 1 0.000000166 -0.000001431 0.000001611 34 1 0.000000445 -0.000002561 0.000001012 35 1 -0.000000255 0.000002019 -0.000002393 36 1 -0.000000136 0.000001486 -0.000002678 37 1 0.000000114 0.000000668 -0.000004043 38 1 -0.000000442 0.000001564 0.000001871 39 1 -0.000000606 0.000002918 0.000000856 40 1 0.000000350 -0.000001597 0.000000108 41 1 -0.000000781 0.000003476 0.000000996 42 1 0.000000390 -0.000003109 0.000003446 43 1 0.000000907 -0.000003694 -0.000002083 44 1 -0.000000593 0.000001054 0.000006231 45 1 0.000000633 -0.000002367 -0.000002415 46 1 -0.000000330 0.000001923 -0.000000757 47 1 0.000000361 -0.000000966 -0.000002171 48 1 -0.000000656 0.000003361 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000063 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 18 26 DE= -3.27D-11 DEPred=-6.87D-12 R= 4.77D+00 Trust test= 4.77D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00067 0.00286 0.00407 0.00455 0.00532 Eigenvalues --- 0.00778 0.00949 0.01273 0.01408 0.01477 Eigenvalues --- 0.01543 0.01811 0.01912 0.02086 0.02100 Eigenvalues --- 0.02148 0.02151 0.02178 0.02187 0.02188 Eigenvalues --- 0.02196 0.02200 0.02209 0.02217 0.02238 Eigenvalues --- 0.02260 0.02273 0.02282 0.02301 0.02316 Eigenvalues --- 0.02490 0.02504 0.02569 0.02824 0.04041 Eigenvalues --- 0.04878 0.05127 0.05345 0.05644 0.05694 Eigenvalues --- 0.05726 0.05816 0.06730 0.07000 0.07052 Eigenvalues --- 0.07795 0.08484 0.08646 0.09242 0.12414 Eigenvalues --- 0.14398 0.14995 0.15953 0.15956 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16028 0.16042 0.16149 0.16403 0.17182 Eigenvalues --- 0.17496 0.19479 0.20383 0.20863 0.22049 Eigenvalues --- 0.22484 0.22733 0.23384 0.23918 0.24092 Eigenvalues --- 0.24315 0.24516 0.24908 0.24941 0.25000 Eigenvalues --- 0.25374 0.25582 0.25978 0.26733 0.27761 Eigenvalues --- 0.28287 0.28805 0.29679 0.30987 0.31496 Eigenvalues --- 0.32634 0.33790 0.33988 0.34343 0.34550 Eigenvalues --- 0.34577 0.34598 0.34736 0.34916 0.35132 Eigenvalues --- 0.35474 0.35494 0.35537 0.35596 0.35656 Eigenvalues --- 0.35674 0.35728 0.35899 0.36121 0.36413 Eigenvalues --- 0.37255 0.39928 0.40879 0.41955 0.42630 Eigenvalues --- 0.42895 0.43406 0.44242 0.45813 0.45946 Eigenvalues --- 0.46728 0.46923 0.47267 0.47524 0.47632 Eigenvalues --- 0.48042 0.49177 0.49839 0.50365 0.52598 Eigenvalues --- 0.53076 0.53394 0.54812 0.56738 0.60703 Eigenvalues --- 0.65403 0.66599 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.22791437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41300 0.58700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 -0.00000 0.00000 0.00000 3.29672 R2 3.24140 0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55381 -0.00000 -0.00000 0.00000 -0.00000 2.55381 R4 2.53299 0.00000 -0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 -0.00000 0.00000 0.00000 2.65967 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 -0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 -0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49984 -0.00000 0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64821 0.00000 0.00000 -0.00000 0.00000 2.64821 R41 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71731 0.00000 0.00000 0.00000 0.00000 2.71731 A1 1.56115 0.00000 0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 0.00000 0.00000 -0.00000 -0.00000 1.87578 A3 2.09781 -0.00000 0.00000 -0.00000 0.00000 2.09781 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26352 -0.00000 0.00000 0.00000 0.00000 2.26352 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92930 -0.00000 -0.00000 0.00000 -0.00000 1.92930 A12 1.92117 -0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94882 -0.00000 0.00000 -0.00000 0.00000 1.94882 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92104 0.00000 -0.00000 0.00000 -0.00000 1.92104 A19 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A20 1.88193 -0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92745 0.00000 0.00000 -0.00000 0.00000 1.92745 A22 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87772 -0.00000 -0.00000 0.00000 -0.00000 1.87772 A24 1.89414 -0.00000 0.00000 -0.00000 0.00000 1.89414 A25 1.95336 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A26 1.91134 0.00000 -0.00000 0.00000 -0.00000 1.91134 A27 2.13222 0.00000 0.00000 -0.00000 0.00000 2.13222 A28 2.11552 -0.00000 -0.00000 0.00000 -0.00000 2.11552 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91790 -0.00000 -0.00000 -0.00000 -0.00000 1.91790 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.003971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757952 -1.550509 2.613071 2 9 0 -3.555530 -0.924593 1.740335 3 9 0 -6.938707 -0.986786 -1.491428 4 8 0 -0.783473 0.306998 -1.221684 5 7 0 -2.204013 2.004669 0.784601 6 7 0 1.569260 -1.036864 0.238641 7 7 0 -1.994846 2.742654 -0.325168 8 7 0 -3.830001 3.466249 0.764826 9 7 0 8.696983 0.780072 -1.731285 10 6 0 -1.506693 -0.179416 -0.116592 11 6 0 -0.867537 -1.537755 0.291072 12 6 0 -1.387930 0.834105 1.047079 13 6 0 -2.976264 -0.397489 -0.489796 14 6 0 -0.783512 -2.491093 -0.903627 15 6 0 0.498785 -1.349396 0.899641 16 6 0 -3.934643 -0.764496 0.453098 17 6 0 -3.420259 -0.237409 -1.803051 18 6 0 2.669188 -0.932583 1.066589 19 6 0 -5.270052 -0.968632 0.152790 20 6 0 -4.752003 -0.433217 -2.158169 21 6 0 -3.306881 2.438541 1.412987 22 6 0 2.416322 -1.173621 2.389620 23 6 0 -5.651784 -0.795561 -1.169028 24 6 0 3.973983 -0.574158 0.479384 25 6 0 -2.993708 3.608033 -0.292516 26 6 0 5.158149 -0.666332 1.223090 27 6 0 4.034406 -0.132126 -0.848536 28 6 0 6.375425 -0.316886 0.660534 29 6 0 5.247231 0.218329 -1.422477 30 6 0 6.421099 0.127617 -0.666482 31 6 0 7.681771 0.489010 -1.256205 32 1 0 -1.519407 -1.969319 1.057781 33 1 0 -0.343632 1.144380 1.132055 34 1 0 -1.719068 0.407360 1.993688 35 1 0 -0.125269 -2.073258 -1.666053 36 1 0 -1.773599 -2.651028 -1.336488 37 1 0 -0.383513 -3.455303 -0.583001 38 1 0 -1.026646 1.241821 -1.341600 39 1 0 -2.695048 0.039595 -2.559099 40 1 0 -5.980303 -1.249252 0.920249 41 1 0 -5.093548 -0.309965 -3.178700 42 1 0 -3.674963 1.985468 2.323043 43 1 0 3.095632 -1.143292 3.228581 44 1 0 -3.115243 4.364815 -1.054097 45 1 0 5.135395 -1.024762 2.246396 46 1 0 3.117572 -0.064968 -1.422092 47 1 0 7.289607 -0.391415 1.238449 48 1 0 5.290914 0.562584 -2.449646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445174 0.000000 3 F 8.740896 4.679107 0.000000 4 O 4.531189 4.239655 6.295518 0.000000 5 N 4.975523 3.364611 6.045365 2.987507 0.000000 6 N 2.561244 5.341458 8.682233 3.077966 4.877150 7 N 5.885779 4.488958 6.301638 2.864190 1.349059 8 N 7.045083 4.506268 5.880838 4.817512 2.186423 9 N 9.345227 12.848429 15.737031 9.505922 11.254379 10 C 3.802574 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114745 6.351376 2.387177 3.818180 12 C 3.569808 2.876128 6.369520 2.406345 1.450898 13 C 4.990152 2.363657 4.129345 2.416670 2.826804 14 C 3.953223 4.138664 6.363559 2.816110 5.007975 15 C 1.744551 4.162295 7.820805 2.981249 4.309072 16 C 5.225298 1.351420 3.585387 3.725972 3.282263 17 C 6.219631 3.611939 3.610838 2.754452 3.633471 18 C 2.535008 6.261080 9.942738 4.323612 5.696934 19 C 6.536696 2.337054 2.342690 4.862695 4.317441 20 C 7.373783 4.107472 2.352160 4.144171 4.592977 21 C 5.820274 3.388164 5.775695 4.225228 1.341429 22 C 1.715275 6.012205 10.129858 5.047023 5.833105 23 C 7.480571 3.588220 1.340403 4.991880 4.852328 24 C 3.981048 7.642407 11.096900 5.128690 6.701578 25 C 7.009133 4.999283 6.173554 4.079868 2.086762 26 C 4.698462 8.732837 12.401823 6.498243 7.843975 27 C 4.972895 8.058374 11.025106 4.852219 6.793445 28 C 6.073733 10.007954 13.503549 7.428445 8.888856 29 C 6.290315 9.423283 12.245577 6.034697 7.973910 30 C 6.755946 10.316639 13.431561 7.228159 8.945474 31 C 8.189640 11.715565 14.696655 8.467271 10.207391 32 H 2.789390 2.388122 6.068991 3.304418 4.041768 33 H 3.266393 3.868714 7.410773 2.536683 2.078903 34 H 3.217532 2.282736 6.429177 3.350228 2.061179 35 H 4.400482 4.968863 6.901729 2.509246 5.191952 36 H 4.818600 3.952555 5.428817 3.121450 5.134178 37 H 3.891794 4.675904 7.063242 3.837030 5.915729 38 H 5.159586 4.537282 6.319937 0.973348 2.547323 39 H 6.418955 4.489457 4.494666 2.348255 3.909343 40 H 6.954170 2.580206 2.608374 5.832395 4.986659 41 H 8.326081 5.190392 2.590287 4.773605 5.423532 42 H 5.677850 2.970230 5.834081 4.872686 2.128583 43 H 2.451413 6.819140 11.090128 6.079116 6.630907 44 H 7.964975 5.998378 6.591644 4.683067 3.127529 45 H 4.424124 8.706223 12.639491 6.988145 8.073488 46 H 4.904812 7.434393 10.098679 3.923860 6.121451 47 H 6.774630 10.869829 14.500056 8.468451 9.801838 48 H 7.116461 9.900870 12.364561 6.202532 8.289385 6 7 8 9 10 6 N 0.000000 7 N 5.225466 0.000000 8 N 7.050314 2.253768 0.000000 9 N 7.614874 10.961027 13.052642 0.000000 10 C 3.212927 2.969898 4.411976 10.375108 0.000000 11 C 2.488297 4.469058 5.834440 10.047005 1.555568 12 C 3.591528 2.427750 3.601605 10.460770 1.547727 13 C 4.647711 3.294053 4.151074 11.797994 1.531822 14 C 2.992507 5.403153 6.895996 10.063068 2.546815 15 C 1.296346 4.946031 6.476650 8.869434 2.534467 16 C 5.514810 4.082721 4.243505 12.911824 2.561602 17 C 5.450040 3.618939 4.525370 12.160098 2.551322 18 C 1.380657 6.098981 7.853677 6.862623 4.405129 19 C 6.840191 4.972832 4.702819 14.201612 3.854646 20 C 6.787301 4.587806 4.959821 13.510349 3.842459 21 C 6.101990 2.198887 1.322857 12.519175 3.526186 22 C 2.315800 6.493511 7.948893 7.761796 4.760209 23 C 7.360927 5.157932 5.022123 14.445965 4.320769 24 C 2.460639 6.875716 8.792528 5.387738 5.527099 25 C 6.532831 1.321995 1.355530 12.113616 4.072706 26 C 3.739860 8.073638 9.903286 4.831539 6.815567 27 C 2.842085 6.700012 8.797735 4.832285 5.589432 28 C 4.878071 8.966261 10.884563 3.509096 7.921528 29 C 4.226380 7.747515 9.885819 3.508804 6.890503 30 C 5.071055 8.819469 10.875668 2.595988 7.952769 31 C 6.475001 9.979111 12.061070 1.158048 9.282962 32 H 3.328713 4.933688 5.913550 10.941329 2.140809 33 H 3.035650 2.721119 4.204843 9.490214 2.159692 34 H 3.997384 3.302536 3.914453 11.068354 2.200611 35 H 2.751981 5.337256 7.093684 9.272426 2.809946 36 H 4.032526 5.492133 6.787149 11.025489 2.769160 37 H 3.215162 6.409177 7.848746 10.085256 3.494354 38 H 3.798460 2.055005 4.152578 9.742384 1.936752 39 H 5.212527 3.575928 4.906991 11.446045 2.725068 40 H 7.583245 5.776698 5.184969 15.052293 4.715164 41 H 7.523272 5.202219 5.604262 13.909060 4.717953 42 H 6.401648 3.226320 2.155177 13.075000 3.916623 43 H 3.358701 7.324116 8.676540 7.724943 5.770670 44 H 7.265940 2.101911 2.150995 12.362753 4.910844 45 H 4.092498 8.464438 10.136200 5.635981 7.100398 46 H 2.469795 5.934881 8.094497 5.651506 4.806377 47 H 5.842824 9.923123 11.779286 3.488898 8.902583 48 H 4.861669 7.896102 10.097287 3.487786 7.225038 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902245 3.059836 0.000000 15 C 1.507538 2.889482 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840763 4.494084 17 C 3.548610 3.660839 1.395491 3.583363 4.888758 18 C 3.670979 4.425130 5.880459 4.269876 2.216361 19 C 4.441301 4.372697 2.449609 4.854168 5.829429 20 C 4.723119 4.816295 2.436799 4.643022 6.144945 21 C 4.797918 2.527939 3.431175 6.002948 5.393986 22 C 3.914107 4.506187 6.162257 4.777044 2.434725 23 C 5.056853 5.074189 2.788947 5.161913 6.512728 24 C 4.940071 5.572755 7.019720 5.312356 3.585333 25 C 5.598242 3.473862 4.010416 6.515963 6.180198 26 C 6.159296 6.718143 8.317147 6.569323 4.720261 27 C 5.225279 5.824834 7.024856 5.364708 4.127770 28 C 7.354422 7.857727 9.422518 7.643569 5.971444 29 C 6.588663 7.106564 8.299096 6.631745 5.513414 30 C 7.537545 8.025980 9.413681 7.669439 6.301437 31 C 8.921464 9.363957 10.722265 8.981444 7.721573 32 H 1.095000 2.806526 2.643497 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189769 2.642461 34 H 2.721668 1.089877 2.897589 4.203657 3.033480 35 H 2.160570 4.172308 3.509979 1.090488 2.737919 36 H 2.170087 4.239844 2.691045 1.092346 3.443580 37 H 2.162239 4.697344 4.010146 1.092017 2.722411 38 H 3.227534 2.450009 2.685874 3.766376 3.750267 39 H 3.735144 3.917183 2.133574 3.577560 4.908436 40 H 5.159406 5.044437 3.426073 5.645824 6.479894 41 H 5.604102 5.735652 3.423559 5.339447 6.999105 42 H 4.942028 2.860811 3.752163 6.229886 5.528794 43 H 4.948865 5.363896 7.158944 5.825758 3.494289 44 H 6.457708 4.456957 4.797634 7.243141 7.037790 45 H 6.334166 6.888216 8.583661 6.863398 4.839142 46 H 4.580953 5.215812 6.173701 4.623132 3.728035 47 H 8.291600 8.765739 10.410331 8.612339 6.866425 48 H 7.060417 7.543724 8.550380 6.972358 6.151251 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634396 6.767530 0.000000 19 C 1.383898 2.789576 7.991737 0.000000 20 C 2.756182 1.392118 8.106942 2.428080 0.000000 21 C 3.402193 4.185268 6.870071 4.129281 4.805052 22 C 6.652237 7.247114 1.368376 8.007857 8.521471 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910960 7.745820 1.475049 9.258210 9.116983 25 C 4.534348 4.153443 7.384630 5.130878 4.785809 26 C 9.125863 9.106623 2.508048 10.487340 10.473698 27 C 8.099375 7.516263 2.484402 9.395495 8.888575 28 C 10.321864 10.101039 3.778909 11.674746 11.479472 29 C 9.422873 8.687803 3.763821 10.700635 10.047409 30 C 10.454219 9.913493 4.266660 11.770980 11.286180 31 C 11.808220 11.139200 5.704584 13.109527 12.500511 32 H 2.765972 3.846700 4.315001 3.985940 4.811612 33 H 4.123124 4.470998 3.659938 5.449164 5.722598 34 H 2.942012 4.210108 4.680999 4.229863 5.209912 35 H 4.551372 3.774396 4.071543 5.567511 4.933415 36 H 3.381084 2.958838 5.335372 4.156150 3.803253 37 H 4.574327 4.589682 4.290018 5.532014 5.540565 38 H 3.962662 2.851393 4.917987 5.012564 4.165432 39 H 3.355069 1.083638 6.547195 3.873179 2.148339 40 H 2.153589 3.872211 8.656523 1.082680 3.413398 41 H 3.839221 2.167388 8.869623 3.400563 1.083203 42 H 3.335630 4.693688 7.095206 3.997625 5.204931 43 H 7.567797 8.282196 2.213699 8.914912 9.544980 44 H 5.408594 4.672734 8.125231 5.877537 5.188360 45 H 9.249283 9.498271 2.735438 10.614126 10.840238 46 H 7.330717 6.551191 2.673450 8.581905 7.912498 47 H 11.257875 11.134436 4.655177 12.619701 12.511560 48 H 9.762068 8.771694 4.633884 10.984139 10.096374 21 22 23 24 25 21 C 0.000000 22 C 6.837878 0.000000 23 C 4.756552 8.826169 0.000000 24 C 7.934668 2.536665 9.768403 0.000000 25 C 2.091538 7.702370 5.217786 8.163043 0.000000 26 C 9.018483 3.022540 11.072199 1.401372 9.328453 27 C 8.100451 3.766771 9.714172 1.400862 7.980748 28 C 10.094831 4.404342 12.174982 2.421967 10.202644 29 C 9.281273 4.948096 10.949007 2.422038 8.982203 30 C 10.212647 5.203001 12.118553 2.791750 10.044487 31 C 11.475004 6.616746 13.395575 4.229690 11.163460 32 H 4.769745 4.230473 4.838690 5.697224 5.924840 33 H 3.245708 3.817322 6.102036 4.692670 3.888688 34 H 2.642737 4.444965 5.188068 5.972213 4.134700 35 H 6.321350 4.870063 5.694025 4.863545 6.510884 36 H 5.984503 5.798453 4.302455 6.375381 6.461764 37 H 6.875133 4.677781 5.930627 5.330801 7.535796 38 H 3.770856 5.622312 5.056937 5.623172 3.250979 39 H 4.680465 7.217189 3.372251 7.354253 4.237966 40 H 4.581461 8.524558 2.163062 9.986888 5.829560 41 H 5.641813 9.388836 2.141545 9.781181 5.300010 42 H 1.081185 6.862072 4.882264 8.273883 3.152456 43 H 7.557651 1.079924 9.796794 2.941683 8.488420 44 H 3.135883 8.551706 5.751238 8.775087 1.080506 45 H 9.163027 2.726909 11.317283 2.162002 9.694905 46 H 7.455121 4.031131 8.803376 2.146701 7.219046 47 H 10.969261 5.068131 13.169620 3.406308 11.139390 48 H 9.610476 5.890347 11.100775 3.406715 9.086415 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722268 2.455585 2.455178 1.437940 32 H 6.805502 6.152574 8.075687 7.531592 8.391773 33 H 5.792802 4.971863 6.892267 6.216185 7.073197 34 H 7.003053 6.439856 8.235450 7.761136 8.568376 35 H 6.183938 4.662533 7.124385 5.845892 6.978389 36 H 7.651117 6.349479 8.708784 7.585029 8.678874 37 H 6.461451 5.534621 7.555084 6.775366 7.690711 38 H 6.962067 5.267361 7.824881 6.357328 7.560829 39 H 8.745054 6.945578 9.631541 8.025188 9.310954 40 H 11.157805 10.230882 12.393577 11.562858 12.578086 41 H 11.162439 9.422358 12.094507 10.502149 11.793634 42 H 9.287939 8.601017 10.443901 9.836526 10.692022 43 H 2.916069 4.304258 4.246746 5.302427 5.276879 44 H 9.947212 8.448799 10.720590 9.341307 10.442504 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394492 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156958 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.800999 0.000000 33 H 8.398832 3.329127 0.000000 34 H 9.947072 2.562107 1.782536 0.000000 35 H 8.226972 3.061649 4.269694 4.699720 0.000000 36 H 9.963449 2.502371 4.748014 4.521812 1.777477 37 H 9.003312 2.488086 4.909185 4.831480 1.774751 38 H 8.741312 4.038720 2.568068 3.507124 3.450725 39 H 10.467945 4.301126 4.513793 4.670724 3.444625 40 H 13.943126 4.520730 6.127511 4.696249 6.453632 41 H 12.943845 5.785820 6.577191 6.217337 5.484624 42 H 12.001075 4.678424 3.636433 2.534645 6.707195 43 H 6.618941 5.166554 4.632213 5.206805 5.932662 44 H 11.473369 6.864982 4.778314 5.186497 7.124831 45 H 4.587346 6.825789 5.997222 7.007032 6.639366 46 H 4.600687 5.592665 4.468347 5.940011 3.822141 47 H 2.674367 8.951043 7.786933 9.075498 8.139110 48 H 2.673183 8.068027 6.701879 8.301034 6.074267 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963867 4.801257 0.000000 39 H 3.095689 4.632760 2.389815 0.000000 40 H 4.975358 6.200845 5.988332 4.955794 0.000000 41 H 4.460536 6.230187 4.724687 2.501780 4.297672 42 H 6.205195 6.991475 4.582161 5.346211 4.212580 43 H 6.842699 5.654910 6.600643 8.272148 9.365480 44 H 7.148553 8.296899 3.768021 4.598819 6.604874 45 H 7.950849 6.661184 7.482103 9.248863 11.196776 46 H 5.533407 4.945306 4.346116 5.923704 9.468919 47 H 9.689059 8.460607 8.859130 10.691140 13.301415 48 H 7.840521 7.199091 6.449861 8.003817 11.902911 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.431220 7.513328 0.000000 44 H 5.502836 4.168891 9.341067 0.000000 45 H 11.600598 9.310734 2.267018 10.392970 0.000000 46 H 8.400488 8.023020 4.774099 7.655480 4.295418 47 H 13.147638 11.271545 4.702698 11.667836 2.461242 48 H 10.446527 10.256223 6.322305 9.331024 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484573 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617378 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6558327241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2631 2174. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 -0.000003131 -0.000001946 2 9 0.000000490 -0.000002430 -0.000000141 3 9 -0.000000333 0.000001274 0.000000619 4 8 -0.000000335 0.000001383 0.000000649 5 7 0.000000005 -0.000001047 0.000003117 6 7 0.000000051 -0.000000220 -0.000001528 7 7 -0.000000249 0.000000289 0.000004092 8 7 -0.000000227 -0.000001292 0.000005274 9 7 -0.000000567 0.000002704 -0.000001087 10 6 -0.000000034 0.000000016 0.000000319 11 6 0.000000185 -0.000000469 -0.000001559 12 6 0.000000197 -0.000001360 0.000001490 13 6 -0.000000119 0.000000324 0.000000328 14 6 -0.000000045 0.000001016 -0.000002746 15 6 0.000000431 -0.000001047 -0.000001753 16 6 0.000000223 -0.000000865 0.000000141 17 6 -0.000000428 0.000001933 0.000000688 18 6 0.000000271 -0.000001111 -0.000001735 19 6 0.000000071 -0.000000624 0.000000212 20 6 -0.000000493 0.000002277 0.000000753 21 6 0.000000247 -0.000002122 0.000003895 22 6 0.000000704 -0.000002791 -0.000001873 23 6 -0.000000196 0.000000978 0.000000593 24 6 0.000000214 -0.000000294 -0.000001573 25 6 -0.000000241 0.000000089 0.000005203 26 6 0.000000354 -0.000001150 -0.000002001 27 6 -0.000000236 0.000001348 -0.000001060 28 6 0.000000149 -0.000000440 -0.000001731 29 6 -0.000000502 0.000002147 -0.000000996 30 6 -0.000000288 0.000001235 -0.000001291 31 6 -0.000000044 0.000002205 -0.000001361 32 1 0.000000412 -0.000001428 -0.000001924 33 1 0.000000191 -0.000001451 0.000001597 34 1 0.000000473 -0.000002578 0.000001026 35 1 -0.000000264 0.000002005 -0.000002397 36 1 -0.000000131 0.000001479 -0.000002686 37 1 0.000000115 0.000000664 -0.000004026 38 1 -0.000000432 0.000001548 0.000001873 39 1 -0.000000639 0.000002923 0.000000841 40 1 0.000000335 -0.000001607 0.000000084 41 1 -0.000000779 0.000003487 0.000001000 42 1 0.000000400 -0.000003138 0.000003432 43 1 0.000000898 -0.000003748 -0.000002074 44 1 -0.000000608 0.000001059 0.000006213 45 1 0.000000645 -0.000002402 -0.000002459 46 1 -0.000000346 0.000001976 -0.000000744 47 1 0.000000371 -0.000001011 -0.000002207 48 1 -0.000000641 0.000003399 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000070 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 18 27 DE= -2.09D-11 DEPred=-1.00D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00222 0.00293 0.00454 0.00580 Eigenvalues --- 0.00767 0.00951 0.01252 0.01417 0.01489 Eigenvalues --- 0.01550 0.01810 0.01945 0.02086 0.02099 Eigenvalues --- 0.02148 0.02151 0.02175 0.02186 0.02188 Eigenvalues --- 0.02191 0.02199 0.02210 0.02216 0.02237 Eigenvalues --- 0.02257 0.02272 0.02282 0.02297 0.02305 Eigenvalues --- 0.02489 0.02509 0.02605 0.02835 0.04043 Eigenvalues --- 0.04890 0.05149 0.05326 0.05643 0.05681 Eigenvalues --- 0.05719 0.05837 0.06710 0.06965 0.07117 Eigenvalues --- 0.07815 0.08446 0.08693 0.09240 0.12451 Eigenvalues --- 0.14497 0.15030 0.15941 0.15955 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16025 0.16034 0.16136 0.16372 0.17223 Eigenvalues --- 0.17448 0.19467 0.20437 0.21034 0.22054 Eigenvalues --- 0.22503 0.22735 0.23364 0.23872 0.24073 Eigenvalues --- 0.24235 0.24438 0.24906 0.24997 0.25005 Eigenvalues --- 0.25360 0.25586 0.25972 0.26679 0.27682 Eigenvalues --- 0.28353 0.28840 0.29698 0.30867 0.31518 Eigenvalues --- 0.32630 0.33800 0.33988 0.34358 0.34553 Eigenvalues --- 0.34569 0.34581 0.34756 0.34916 0.35120 Eigenvalues --- 0.35473 0.35494 0.35513 0.35597 0.35653 Eigenvalues --- 0.35665 0.35726 0.35894 0.36119 0.36389 Eigenvalues --- 0.37195 0.39926 0.40755 0.41950 0.42604 Eigenvalues --- 0.42971 0.43461 0.44236 0.45783 0.45911 Eigenvalues --- 0.46728 0.46964 0.47226 0.47540 0.47643 Eigenvalues --- 0.48028 0.49191 0.49684 0.50323 0.52561 Eigenvalues --- 0.53025 0.53327 0.54804 0.56736 0.60654 Eigenvalues --- 0.65459 0.66108 1.30022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.01201725D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41921 0.58079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 -0.00000 0.00000 0.00000 3.29672 R2 3.24140 0.00000 -0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 -0.00000 0.00000 0.00000 0.00000 2.55381 R4 2.53299 0.00000 -0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 0.00000 -0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74180 0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 0.00000 0.00000 0.00000 2.53493 R10 2.44974 -0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.420867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757957 -1.550501 2.613076 2 9 0 -3.555536 -0.924602 1.740331 3 9 0 -6.938699 -0.986793 -1.491446 4 8 0 -0.783470 0.307009 -1.221672 5 7 0 -2.204024 2.004671 0.784609 6 7 0 1.569263 -1.036859 0.238645 7 7 0 -1.994849 2.742663 -0.325153 8 7 0 -3.830023 3.466240 0.764821 9 7 0 8.696987 0.780047 -1.731302 10 6 0 -1.506693 -0.179410 -0.116584 11 6 0 -0.867535 -1.537748 0.291079 12 6 0 -1.387939 0.834109 1.047090 13 6 0 -2.976262 -0.397487 -0.489795 14 6 0 -0.783509 -2.491086 -0.903620 15 6 0 0.498788 -1.349387 0.899646 16 6 0 -3.934643 -0.764501 0.453094 17 6 0 -3.420252 -0.237402 -1.803051 18 6 0 2.669192 -0.932578 1.066590 19 6 0 -5.270050 -0.968641 0.152780 20 6 0 -4.751994 -0.433213 -2.158175 21 6 0 -3.306904 2.438532 1.412984 22 6 0 2.416327 -1.173611 2.389623 23 6 0 -5.651778 -0.795565 -1.169040 24 6 0 3.973987 -0.574157 0.479382 25 6 0 -2.993718 3.608034 -0.292511 26 6 0 5.158153 -0.666331 1.223087 27 6 0 4.034408 -0.132132 -0.848540 28 6 0 6.375429 -0.316891 0.660528 29 6 0 5.247233 0.218318 -1.422484 30 6 0 6.421102 0.127606 -0.666491 31 6 0 7.681774 0.488992 -1.256218 32 1 0 -1.519404 -1.969313 1.057788 33 1 0 -0.343642 1.144387 1.132072 34 1 0 -1.719081 0.407361 1.993696 35 1 0 -0.125268 -2.073248 -1.666047 36 1 0 -1.773596 -2.651023 -1.336480 37 1 0 -0.383508 -3.455295 -0.582995 38 1 0 -1.026645 1.241832 -1.341586 39 1 0 -2.695039 0.039608 -2.559095 40 1 0 -5.980304 -1.249267 0.920234 41 1 0 -5.093536 -0.309957 -3.178707 42 1 0 -3.674993 1.985452 2.323033 43 1 0 3.095638 -1.143282 3.228582 44 1 0 -3.115249 4.364818 -1.054089 45 1 0 5.135401 -1.024756 2.246395 46 1 0 3.117574 -0.064974 -1.422094 47 1 0 7.289613 -0.391420 1.238441 48 1 0 5.290916 0.562567 -2.449655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445184 0.000000 3 F 8.740903 4.679107 0.000000 4 O 4.531185 4.239655 6.295518 0.000000 5 N 4.975528 3.364615 6.045364 2.987506 0.000000 6 N 2.561244 5.341463 8.682231 3.077964 4.877159 7 N 5.885779 4.488965 6.301645 2.864191 1.349059 8 N 7.045090 4.506268 5.880825 4.817507 2.186423 9 N 9.345227 12.848439 15.737025 9.505923 11.254402 10 C 3.802575 2.863774 5.661166 1.407436 2.463459 11 C 2.834442 3.114743 6.351376 2.387176 3.818181 12 C 3.569811 2.876130 6.369520 2.406345 1.450898 13 C 4.990155 2.363657 4.129345 2.416670 2.826804 14 C 3.953223 4.138657 6.363553 2.816113 5.007975 15 C 1.744551 4.162299 7.820806 2.981246 4.309075 16 C 5.225306 1.351420 3.585387 3.725972 3.282265 17 C 6.219634 3.611939 3.610838 2.754451 3.633468 18 C 2.535008 6.261088 9.942739 4.323609 5.696944 19 C 6.536704 2.337053 2.342690 4.862695 4.317442 20 C 7.373787 4.107472 2.352160 4.144170 4.592974 21 C 5.820284 3.388163 5.775681 4.225224 1.341429 22 C 1.715275 6.012215 10.129863 5.047018 5.833112 23 C 7.480578 3.588220 1.340402 4.991880 4.852327 24 C 3.981048 7.642416 11.096898 5.128688 6.701592 25 C 7.009136 4.999288 6.173552 4.079865 2.086762 26 C 4.698463 8.732848 12.401823 6.498241 7.843990 27 C 4.972895 8.058382 11.025101 4.852219 6.793463 28 C 6.073733 10.007965 13.503547 7.428444 8.888873 29 C 6.290315 9.423291 12.245571 6.034698 7.973930 30 C 6.755947 10.316649 13.431557 7.228158 8.945494 31 C 8.189640 11.715575 14.696650 8.467271 10.207413 32 H 2.789391 2.388121 6.068995 3.304418 4.041767 33 H 3.266392 3.868715 7.410773 2.536683 2.078904 34 H 3.217542 2.282737 6.429176 3.350229 2.061179 35 H 4.400482 4.968857 6.901719 2.509248 5.191952 36 H 4.818600 3.952544 5.428809 3.121455 5.134177 37 H 3.891793 4.675897 7.063238 3.837031 5.915729 38 H 5.159582 4.537284 6.319938 0.973348 2.547323 39 H 6.418955 4.489457 4.494666 2.348254 3.909338 40 H 6.954180 2.580206 2.608374 5.832395 4.986661 41 H 8.326084 5.190392 2.590287 4.773604 5.423528 42 H 5.677864 2.970224 5.834061 4.872680 2.128583 43 H 2.451413 6.819151 11.090134 6.079111 6.630915 44 H 7.964975 5.998384 6.591645 4.683064 3.127529 45 H 4.424124 8.706234 12.639493 6.988141 8.073500 46 H 4.904812 7.434399 10.098672 3.923861 6.121468 47 H 6.774630 10.869840 14.500056 8.468449 9.801855 48 H 7.116461 9.900877 12.364553 6.202534 8.289406 6 7 8 9 10 6 N 0.000000 7 N 5.225471 0.000000 8 N 7.050322 2.253768 0.000000 9 N 7.614873 10.961044 13.052672 0.000000 10 C 3.212929 2.969900 4.411972 10.375113 0.000000 11 C 2.488297 4.469059 5.834437 10.047004 1.555568 12 C 3.591539 2.427750 3.601605 10.460790 1.547727 13 C 4.647711 3.294058 4.151066 11.797995 1.531821 14 C 2.992504 5.403156 6.895989 10.063060 2.546815 15 C 1.296346 4.946032 6.476653 8.869434 2.534467 16 C 5.514812 4.082728 4.243499 12.911828 2.561602 17 C 5.450038 3.618942 4.525355 12.160092 2.551322 18 C 1.380657 6.098985 7.853690 6.862624 4.405131 19 C 6.840192 4.972840 4.702811 14.201613 3.854646 20 C 6.787299 4.587810 4.959805 13.510341 3.842458 21 C 6.102001 2.198887 1.322857 12.519205 3.526181 22 C 2.315800 6.493511 7.948905 7.761797 4.760210 23 C 7.360926 5.157939 5.022110 14.445960 4.320768 24 C 2.460639 6.875724 8.792545 5.387739 5.527102 25 C 6.532836 1.321995 1.355530 12.113638 4.072705 26 C 3.739860 8.073644 9.903305 4.831539 6.815570 27 C 2.842084 6.700024 8.797754 4.832286 5.589437 28 C 4.878071 8.966270 10.884586 3.509096 7.921532 29 C 4.226380 7.747529 9.885842 3.508805 6.890507 30 C 5.071055 8.819482 10.875692 2.595988 7.952773 31 C 6.475001 9.979126 12.061098 1.158048 9.282967 32 H 3.328713 4.933690 5.913546 10.941328 2.140809 33 H 3.035664 2.721116 4.204845 9.490239 2.159692 34 H 3.997397 3.302536 3.914454 11.068377 2.200611 35 H 2.751979 5.337259 7.093677 9.272418 2.809946 36 H 4.032524 5.492138 6.787139 11.025482 2.769161 37 H 3.215157 6.409179 7.848740 10.085243 3.494354 38 H 3.798460 2.055005 4.152574 9.742389 1.936752 39 H 5.212523 3.575929 4.906975 11.446037 2.725068 40 H 7.583247 5.776706 5.184965 15.052296 4.715164 41 H 7.523268 5.202222 5.604243 13.909048 4.717953 42 H 6.401661 3.226320 2.155177 13.075035 3.916616 43 H 3.358701 7.324115 8.676554 7.724944 5.770671 44 H 7.265943 2.101912 2.150995 12.362772 4.910843 45 H 4.092499 8.464441 10.136218 5.635981 7.100401 46 H 2.469794 5.934894 8.094515 5.651507 4.806381 47 H 5.842824 9.923131 11.779310 3.488898 8.902586 48 H 4.861669 7.896119 10.097311 3.487786 7.225043 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902246 3.059833 0.000000 15 C 1.507538 2.889487 3.861688 2.489885 0.000000 16 C 3.167224 3.064977 1.393640 3.840757 4.494086 17 C 3.548611 3.660838 1.395491 3.583362 4.888758 18 C 3.670979 4.425141 5.880460 4.269873 2.216361 19 C 4.441300 4.372697 2.449609 4.854160 5.829431 20 C 4.723120 4.816294 2.436799 4.643019 6.144945 21 C 4.797915 2.527939 3.431165 6.002941 5.393990 22 C 3.914107 4.506193 6.162259 4.777043 2.434725 23 C 5.056853 5.074189 2.788947 5.161907 6.512729 24 C 4.940071 5.572769 7.019721 5.312351 3.585333 25 C 5.598240 3.473862 4.010414 6.515960 6.180199 26 C 6.159296 6.718156 8.317149 6.569320 4.720261 27 C 5.225278 5.824851 7.024857 5.364702 4.127769 28 C 7.354422 7.857743 9.422520 7.643565 5.971444 29 C 6.588661 7.106582 8.299097 6.631737 5.513413 30 C 7.537544 8.025997 9.413682 7.669433 6.301437 31 C 8.921463 9.363976 10.722266 8.981437 7.721573 32 H 1.095000 2.806523 2.643499 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189772 2.642465 34 H 2.721669 1.089877 2.897588 4.203657 3.033488 35 H 2.160570 4.172311 3.509974 1.090488 2.737919 36 H 2.170087 4.239844 2.691041 1.092346 3.443580 37 H 2.162239 4.697344 4.010144 1.092017 2.722410 38 H 3.227534 2.450009 2.685875 3.766378 3.750264 39 H 3.735146 3.917181 2.133574 3.577563 4.908434 40 H 5.159405 5.044438 3.426073 5.645816 6.479897 41 H 5.604103 5.735651 3.423559 5.339445 6.999104 42 H 4.942023 2.860811 3.752150 6.229877 5.528800 43 H 4.948865 5.363903 7.158947 5.825757 3.494289 44 H 6.457707 4.456956 4.797634 7.243139 7.037790 45 H 6.334166 6.888227 8.583664 6.863396 4.839142 46 H 4.580952 5.215829 6.173701 4.623124 3.728034 47 H 8.291600 8.765754 10.410333 8.612335 6.866425 48 H 7.060416 7.543744 8.550380 6.972350 6.151250 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634400 6.767528 0.000000 19 C 1.383898 2.789576 7.991741 0.000000 20 C 2.756181 1.392118 8.106940 2.428080 0.000000 21 C 3.402186 4.185254 6.870086 4.129271 4.805036 22 C 6.652243 7.247114 1.368376 8.007864 8.521472 23 C 2.362379 2.386048 8.617155 1.386679 1.385388 24 C 7.910964 7.745817 1.475049 9.258213 9.116980 25 C 4.534350 4.153437 7.384636 5.130879 4.785803 26 C 9.125869 9.106620 2.508049 10.487344 10.473696 27 C 8.099378 7.516258 2.484402 9.395495 8.888569 28 C 10.321869 10.101035 3.778909 11.674750 11.479467 29 C 9.422876 8.687797 3.763821 10.700635 10.047402 30 C 10.454223 9.913488 4.266661 11.770982 11.286174 31 C 11.808224 11.139195 5.704584 13.109528 12.500504 32 H 2.765973 3.846705 4.315001 3.985942 4.811617 33 H 4.123125 4.470997 3.659951 5.449165 5.722597 34 H 2.942012 4.210106 4.681015 4.229863 5.209910 35 H 4.551364 3.774390 4.071540 5.567502 4.933407 36 H 3.381074 2.958839 5.335369 4.156139 3.803251 37 H 4.574321 4.589683 4.290013 5.532008 5.540564 38 H 3.962664 2.851393 4.917986 5.012565 4.165432 39 H 3.355069 1.083638 6.547191 3.873179 2.148339 40 H 2.153589 3.872211 8.656528 1.082680 3.413398 41 H 3.839221 2.167388 8.869619 3.400563 1.083203 42 H 3.335616 4.693671 7.095226 3.997608 5.204911 43 H 7.567805 8.282196 2.213699 8.914920 9.544982 44 H 5.408597 4.672729 8.125235 5.877541 5.188357 45 H 9.249290 9.498270 2.735438 10.614131 10.840237 46 H 7.330718 6.551185 2.673450 8.581904 7.912491 47 H 11.257881 11.134433 4.655177 12.619706 12.511556 48 H 9.762070 8.771687 4.633884 10.984137 10.096365 21 22 23 24 25 21 C 0.000000 22 C 6.837893 0.000000 23 C 4.756539 8.826173 0.000000 24 C 7.934688 2.536665 9.768402 0.000000 25 C 2.091538 7.702374 5.217784 8.163054 0.000000 26 C 9.018505 3.022541 11.072199 1.401372 9.328464 27 C 8.100473 3.766771 9.714169 1.400862 7.980762 28 C 10.094856 4.404342 12.174982 2.421967 10.202658 29 C 9.281298 4.948097 10.949002 2.422038 8.982221 30 C 10.212673 5.203002 12.118550 2.791750 10.044505 31 C 11.475033 6.616747 13.395571 4.229691 11.163480 32 H 4.769740 4.230473 4.838695 5.697224 5.924838 33 H 3.245711 3.817326 6.102036 4.692688 3.888688 34 H 2.642738 4.444978 5.188067 5.972231 4.134701 35 H 6.321344 4.870063 5.694015 4.863541 6.510881 36 H 5.984492 5.798452 4.302447 6.375378 6.461761 37 H 6.875127 4.677779 5.930623 5.330793 7.535794 38 H 3.770852 5.622308 5.056938 5.623172 3.250976 39 H 4.680451 7.217186 3.372251 7.354248 4.237956 40 H 4.581454 8.524567 2.163062 9.986893 5.829563 41 H 5.641797 9.388836 2.141545 9.781175 5.300001 42 H 1.081185 6.862092 4.882244 8.273908 3.152456 43 H 7.557667 1.079924 9.796799 2.941684 8.488425 44 H 3.135883 8.551707 5.751239 8.775094 1.080506 45 H 9.163048 2.726909 11.317286 2.162002 9.694914 46 H 7.455140 4.031130 8.803371 2.146701 7.219060 47 H 10.969287 5.068131 13.169620 3.406308 11.139404 48 H 9.610501 5.890347 11.100769 3.406715 9.086435 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805502 6.152573 8.075686 7.531591 8.391772 33 H 5.792818 4.971886 6.892286 6.216209 7.073220 34 H 7.003071 6.439875 8.235470 7.761157 8.568397 35 H 6.183935 4.662527 7.124381 5.845885 6.978383 36 H 7.651113 6.349473 8.708779 7.585022 8.678868 37 H 6.461444 5.534610 7.555075 6.775353 7.690700 38 H 6.962066 5.267365 7.824882 6.357332 7.560832 39 H 8.745049 6.945571 9.631535 8.025180 9.310946 40 H 11.157811 10.230885 12.393583 11.562860 12.578090 41 H 11.162433 9.422349 12.094500 10.502138 11.793624 42 H 9.287966 8.601041 10.443931 9.836554 10.692053 43 H 2.916070 4.304258 4.246747 5.302428 5.276881 44 H 9.947220 8.448811 10.720601 9.341322 10.442518 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394492 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156958 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.800998 0.000000 33 H 8.398856 3.329124 0.000000 34 H 9.947094 2.562104 1.782536 0.000000 35 H 8.226965 3.061649 4.269700 4.699722 0.000000 36 H 9.963442 2.502371 4.748016 4.521809 1.777477 37 H 9.003299 2.488086 4.909187 4.831481 1.774751 38 H 8.741317 4.038720 2.568068 3.507124 3.450727 39 H 10.467936 4.301131 4.513792 4.670722 3.444622 40 H 13.943130 4.520732 6.127512 4.696249 6.453622 41 H 12.943834 5.785825 6.577190 6.217335 5.484617 42 H 12.001108 4.678417 3.636438 2.534646 6.707187 43 H 6.618943 5.166554 4.632217 5.206818 5.932661 44 H 11.473386 6.864981 4.778314 5.186497 7.124828 45 H 4.587346 6.825789 5.997233 7.007049 6.639365 46 H 4.600687 5.592663 4.468371 5.940030 3.822133 47 H 2.674367 8.951042 7.786950 9.075518 8.139106 48 H 2.673183 8.068025 6.701905 8.301055 6.074258 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963872 4.801259 0.000000 39 H 3.095697 4.632763 2.389814 0.000000 40 H 4.975345 6.200837 5.988334 4.955794 0.000000 41 H 4.460537 6.230188 4.724687 2.501780 4.297672 42 H 6.205179 6.991467 4.582156 5.346194 4.212565 43 H 6.842698 5.654907 6.600638 8.272145 9.365491 44 H 7.148552 8.296897 3.768018 4.598811 6.604880 45 H 7.950847 6.661180 7.482101 9.248859 11.196785 46 H 5.533401 4.945294 4.346122 5.923696 9.468919 47 H 9.689055 8.460599 8.859130 10.691133 13.301422 48 H 7.840514 7.199077 6.449868 8.003808 11.902911 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.431220 7.513351 0.000000 44 H 5.502830 4.168891 9.341069 0.000000 45 H 11.600595 9.310761 2.267019 10.392975 0.000000 46 H 8.400478 8.023041 4.774099 7.655492 4.295418 47 H 13.147631 11.271577 4.702700 11.667846 2.461243 48 H 10.446514 10.256251 6.322306 9.331041 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617377 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6554968197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3356 1630. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3169 630. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000002773 -0.000001958 2 9 0.000000500 -0.000002418 -0.000000154 3 9 -0.000000335 0.000001270 0.000000618 4 8 -0.000000300 0.000001403 0.000000638 5 7 0.000000031 -0.000001185 0.000003162 6 7 0.000000094 -0.000000038 -0.000001456 7 7 -0.000000361 0.000000064 0.000003703 8 7 -0.000000168 -0.000001453 0.000005116 9 7 -0.000000505 0.000002760 -0.000001103 10 6 0.000000058 -0.000000047 0.000000333 11 6 0.000000163 -0.000000375 -0.000001559 12 6 0.000000243 -0.000001478 0.000001448 13 6 -0.000000174 0.000000363 0.000000383 14 6 -0.000000068 0.000000982 -0.000002795 15 6 0.000000393 -0.000001410 -0.000001727 16 6 0.000000218 -0.000000881 0.000000256 17 6 -0.000000477 0.000001929 0.000000598 18 6 0.000000317 -0.000000983 -0.000001648 19 6 0.000000035 -0.000000596 0.000000148 20 6 -0.000000516 0.000002250 0.000000748 21 6 0.000000267 -0.000001831 0.000003988 22 6 0.000000788 -0.000003063 -0.000001990 23 6 -0.000000164 0.000001001 0.000000603 24 6 0.000000175 -0.000000312 -0.000001569 25 6 -0.000000246 0.000000364 0.000005575 26 6 0.000000368 -0.000001125 -0.000002034 27 6 -0.000000189 0.000001353 -0.000001117 28 6 0.000000139 -0.000000339 -0.000001922 29 6 -0.000000298 0.000002079 -0.000000872 30 6 -0.000000119 0.000001310 -0.000001393 31 6 -0.000000474 0.000002054 -0.000001179 32 1 0.000000390 -0.000001443 -0.000001903 33 1 0.000000195 -0.000001404 0.000001603 34 1 0.000000452 -0.000002609 0.000001031 35 1 -0.000000262 0.000002008 -0.000002397 36 1 -0.000000132 0.000001464 -0.000002691 37 1 0.000000122 0.000000675 -0.000004033 38 1 -0.000000422 0.000001567 0.000001893 39 1 -0.000000629 0.000002898 0.000000838 40 1 0.000000347 -0.000001597 0.000000099 41 1 -0.000000773 0.000003481 0.000001004 42 1 0.000000414 -0.000003131 0.000003450 43 1 0.000000920 -0.000003748 -0.000002082 44 1 -0.000000604 0.000001004 0.000006220 45 1 0.000000633 -0.000002393 -0.000002402 46 1 -0.000000339 0.000001959 -0.000000757 47 1 0.000000337 -0.000000988 -0.000002176 48 1 -0.000000670 0.000003382 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000045 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 18 28 DE= 1.41D-11 DEPred=-9.42D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00260 0.00351 0.00463 0.00532 Eigenvalues --- 0.00763 0.00942 0.01280 0.01427 0.01487 Eigenvalues --- 0.01549 0.01814 0.01931 0.02089 0.02100 Eigenvalues --- 0.02148 0.02152 0.02185 0.02186 0.02191 Eigenvalues --- 0.02197 0.02206 0.02211 0.02216 0.02235 Eigenvalues --- 0.02258 0.02269 0.02279 0.02288 0.02306 Eigenvalues --- 0.02495 0.02509 0.02547 0.02829 0.04046 Eigenvalues --- 0.04877 0.05124 0.05332 0.05642 0.05684 Eigenvalues --- 0.05719 0.05814 0.06711 0.06988 0.07046 Eigenvalues --- 0.07756 0.08489 0.08620 0.09233 0.12444 Eigenvalues --- 0.14122 0.14886 0.15947 0.15963 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16030 0.16036 0.16132 0.16345 0.17180 Eigenvalues --- 0.17532 0.19315 0.20263 0.20545 0.22065 Eigenvalues --- 0.22477 0.22741 0.23372 0.23930 0.24075 Eigenvalues --- 0.24331 0.24457 0.24906 0.24969 0.25001 Eigenvalues --- 0.25382 0.25606 0.25981 0.26758 0.27729 Eigenvalues --- 0.28162 0.28806 0.29661 0.30921 0.31463 Eigenvalues --- 0.32580 0.33763 0.33977 0.34295 0.34550 Eigenvalues --- 0.34568 0.34588 0.34753 0.34915 0.35166 Eigenvalues --- 0.35476 0.35495 0.35546 0.35589 0.35646 Eigenvalues --- 0.35657 0.35734 0.35895 0.36117 0.36392 Eigenvalues --- 0.37272 0.39847 0.40924 0.41941 0.42525 Eigenvalues --- 0.42755 0.43327 0.44195 0.45851 0.45995 Eigenvalues --- 0.46740 0.46876 0.47272 0.47521 0.47634 Eigenvalues --- 0.48044 0.49257 0.49781 0.50344 0.52557 Eigenvalues --- 0.53022 0.53392 0.54816 0.56711 0.60555 Eigenvalues --- 0.65404 0.65953 1.29952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.96129863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17894093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 0.00000 -0.00000 -0.00000 3.29672 R2 3.24140 0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55381 -0.00000 0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 0.00000 0.00000 0.00000 2.65967 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 0.00000 0.00000 0.00000 0.00000 2.74180 R9 2.53493 0.00000 0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49984 -0.00000 0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 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0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00001 -0.00001 0.00516 D86 -3.12665 -0.00000 0.00000 0.00000 0.00000 -3.12665 D87 3.13891 -0.00000 0.00000 -0.00001 -0.00001 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95718 0.00000 0.00000 0.00001 0.00001 -2.95716 D90 0.18448 0.00000 0.00000 0.00001 0.00001 0.18450 D91 0.19256 -0.00000 0.00000 0.00001 0.00001 0.19258 D92 -2.94896 0.00000 0.00000 0.00001 0.00001 -2.94895 D93 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 0.00000 0.00000 0.02107 D103 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-0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.989785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757951 -1.550499 2.613073 2 9 0 -3.555530 -0.924591 1.740336 3 9 0 -6.938708 -0.986787 -1.491426 4 8 0 -0.783474 0.306996 -1.221686 5 7 0 -2.204013 2.004670 0.784598 6 7 0 1.569260 -1.036862 0.238642 7 7 0 -1.994846 2.742655 -0.325170 8 7 0 -3.830004 3.466247 0.764821 9 7 0 8.696985 0.780070 -1.731284 10 6 0 -1.506693 -0.179417 -0.116592 11 6 0 -0.867537 -1.537754 0.291073 12 6 0 -1.387930 0.834106 1.047077 13 6 0 -2.976265 -0.397490 -0.489796 14 6 0 -0.783511 -2.491094 -0.903625 15 6 0 0.498785 -1.349394 0.899641 16 6 0 -3.934643 -0.764496 0.453099 17 6 0 -3.420259 -0.237412 -1.803051 18 6 0 2.669188 -0.932581 1.066589 19 6 0 -5.270052 -0.968631 0.152792 20 6 0 -4.752004 -0.433220 -2.158167 21 6 0 -3.306883 2.438540 1.412983 22 6 0 2.416323 -1.173618 2.389621 23 6 0 -5.651785 -0.795563 -1.169026 24 6 0 3.973984 -0.574157 0.479384 25 6 0 -2.993708 3.608034 -0.292519 26 6 0 5.158150 -0.666344 1.223086 27 6 0 4.034405 -0.132114 -0.848532 28 6 0 6.375427 -0.316898 0.660531 29 6 0 5.247230 0.218341 -1.422472 30 6 0 6.421099 0.127617 -0.666482 31 6 0 7.681772 0.489009 -1.256204 32 1 0 -1.519407 -1.969318 1.057781 33 1 0 -0.343631 1.144382 1.132052 34 1 0 -1.719067 0.407362 1.993687 35 1 0 -0.125269 -2.073258 -1.666052 36 1 0 -1.773598 -2.651031 -1.336485 37 1 0 -0.383510 -3.455303 -0.582999 38 1 0 -1.026647 1.241819 -1.341603 39 1 0 -2.695049 0.039591 -2.559099 40 1 0 -5.980302 -1.249250 0.920252 41 1 0 -5.093549 -0.309969 -3.178699 42 1 0 -3.674966 1.985466 2.323038 43 1 0 3.095633 -1.143290 3.228581 44 1 0 -3.115243 4.364815 -1.054100 45 1 0 5.135397 -1.024783 2.246389 46 1 0 3.117570 -0.064946 -1.422085 47 1 0 7.289610 -0.391437 1.238443 48 1 0 5.290913 0.562604 -2.449639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445171 0.000000 3 F 8.740894 4.679107 0.000000 4 O 4.531187 4.239655 6.295518 0.000000 5 N 4.975518 3.364610 6.045365 2.987508 0.000000 6 N 2.561244 5.341457 8.682233 3.077965 4.877148 7 N 5.885774 4.488958 6.301639 2.864192 1.349059 8 N 7.045077 4.506265 5.880833 4.817512 2.186423 9 N 9.345226 12.848429 15.737033 9.505923 11.254380 10 C 3.802572 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114745 6.351376 2.387176 3.818180 12 C 3.569802 2.876128 6.369520 2.406345 1.450898 13 C 4.990149 2.363657 4.129345 2.416670 2.826805 14 C 3.953225 4.138666 6.363560 2.816109 5.007975 15 C 1.744551 4.162294 7.820805 2.981249 4.309071 16 C 5.225296 1.351420 3.585387 3.725972 3.282262 17 C 6.219629 3.611939 3.610838 2.754452 3.633471 18 C 2.535008 6.261079 9.942739 4.323613 5.696933 19 C 6.536694 2.337054 2.342690 4.862695 4.317440 20 C 7.373781 4.107472 2.352160 4.144171 4.592977 21 C 5.820268 3.388161 5.775691 4.225228 1.341429 22 C 1.715275 6.012205 10.129858 5.047024 5.833105 23 C 7.480569 3.588220 1.340403 4.991880 4.852327 24 C 3.981048 7.642407 11.096900 5.128691 6.701578 25 C 7.009128 4.999283 6.173555 4.079869 2.086762 26 C 4.698463 8.732838 12.401824 6.498246 7.843981 27 C 4.972895 8.058373 11.025107 4.852217 6.793439 28 C 6.073733 10.007955 13.503550 7.428448 8.888861 29 C 6.290315 9.423282 12.245578 6.034697 7.973905 30 C 6.755946 10.316639 13.431563 7.228160 8.945475 31 C 8.189640 11.715565 14.696657 8.467272 10.207391 32 H 2.789390 2.388123 6.068991 3.304418 4.041769 33 H 3.266388 3.868714 7.410773 2.536683 2.078903 34 H 3.217526 2.282736 6.429177 3.350228 2.061179 35 H 4.400485 4.968864 6.901729 2.509244 5.191951 36 H 4.818601 3.952557 5.428819 3.121450 5.134180 37 H 3.891797 4.675907 7.063245 3.837028 5.915729 38 H 5.159583 4.537282 6.319937 0.973349 2.547325 39 H 6.418953 4.489457 4.494666 2.348255 3.909343 40 H 6.954168 2.580206 2.608374 5.832395 4.986658 41 H 8.326079 5.190392 2.590287 4.773605 5.423532 42 H 5.677844 2.970225 5.834075 4.872684 2.128583 43 H 2.451413 6.819140 11.090128 6.079118 6.630908 44 H 7.964969 5.998378 6.591645 4.683068 3.127529 45 H 4.424124 8.706225 12.639491 6.988148 8.073498 46 H 4.904811 7.434391 10.098680 3.923856 6.121438 47 H 6.774630 10.869831 14.500057 8.468455 9.801846 48 H 7.116460 9.900868 12.364563 6.202530 8.289376 6 7 8 9 10 6 N 0.000000 7 N 5.225465 0.000000 8 N 7.050313 2.253768 0.000000 9 N 7.614874 10.961028 13.052645 0.000000 10 C 3.212926 2.969899 4.411975 10.375109 0.000000 11 C 2.488297 4.469058 5.834438 10.047005 1.555568 12 C 3.591527 2.427750 3.601605 10.460770 1.547727 13 C 4.647711 3.294054 4.151072 11.797995 1.531822 14 C 2.992507 5.403154 6.895994 10.063067 2.546815 15 C 1.296346 4.946031 6.476649 8.869434 2.534466 16 C 5.514809 4.082722 4.243501 12.911825 2.561602 17 C 5.450040 3.618941 4.525366 12.160100 2.551322 18 C 1.380657 6.098981 7.853677 6.862623 4.405129 19 C 6.840191 4.972833 4.702814 14.201613 3.854646 20 C 6.787301 4.587808 4.959817 13.510351 3.842459 21 C 6.101989 2.198887 1.322857 12.519176 3.526185 22 C 2.315800 6.493512 7.948894 7.761796 4.760210 23 C 7.360927 5.157933 5.022118 14.445966 4.320768 24 C 2.460640 6.875717 8.792529 5.387738 5.527099 25 C 6.532830 1.321995 1.355530 12.113617 4.072707 26 C 3.739859 8.073644 9.903294 4.831539 6.815569 27 C 2.842086 6.700005 8.797729 4.832285 5.589431 28 C 4.878071 8.966267 10.884571 3.509096 7.921530 29 C 4.226381 7.747510 9.885815 3.508804 6.890502 30 C 5.071055 8.819470 10.875670 2.595988 7.952769 31 C 6.475001 9.979112 12.061072 1.158048 9.282963 32 H 3.328713 4.933689 5.913548 10.941329 2.140809 33 H 3.035649 2.721118 4.204844 9.490214 2.159692 34 H 3.997382 3.302536 3.914453 11.068353 2.200611 35 H 2.751982 5.337255 7.093681 9.272427 2.809945 36 H 4.032526 5.492136 6.787148 11.025490 2.769162 37 H 3.215161 6.409178 7.848744 10.085252 3.494354 38 H 3.798460 2.055007 4.152578 9.742385 1.936752 39 H 5.212527 3.575930 4.906989 11.446048 2.725068 40 H 7.583245 5.776699 5.184964 15.052294 4.715164 41 H 7.523273 5.202221 5.604257 13.909063 4.717953 42 H 6.401647 3.226320 2.155177 13.075002 3.916620 43 H 3.358701 7.324117 8.676542 7.724941 5.770670 44 H 7.265939 2.101912 2.150995 12.362755 4.910845 45 H 4.092497 8.464448 10.136213 5.635981 7.100401 46 H 2.469797 5.934867 8.094484 5.651506 4.806374 47 H 5.842823 9.923132 11.779298 3.488898 8.902585 48 H 4.861671 7.896092 10.097278 3.487785 7.225036 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902245 3.059837 0.000000 15 C 1.507538 2.889481 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840765 4.494083 17 C 3.548610 3.660839 1.395491 3.583363 4.888758 18 C 3.670979 4.425129 5.880459 4.269876 2.216361 19 C 4.441301 4.372697 2.449609 4.854169 5.829429 20 C 4.723119 4.816295 2.436799 4.643023 6.144945 21 C 4.797917 2.527939 3.431172 6.002947 5.393984 22 C 3.914107 4.506187 6.162257 4.777044 2.434725 23 C 5.056853 5.074189 2.788947 5.161914 6.512728 24 C 4.940071 5.572755 7.019720 5.312355 3.585333 25 C 5.598242 3.473862 4.010417 6.515963 6.180198 26 C 6.159295 6.718147 8.317148 6.569319 4.720261 27 C 5.225281 5.824829 7.024856 5.364712 4.127770 28 C 7.354421 7.857731 9.422520 7.643566 5.971444 29 C 6.588664 7.106560 8.299097 6.631748 5.513415 30 C 7.537545 8.025979 9.413682 7.669439 6.301437 31 C 8.921464 9.363956 10.722267 8.981444 7.721573 32 H 1.095000 2.806526 2.643497 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189769 2.642460 34 H 2.721668 1.089877 2.897589 4.203657 3.033479 35 H 2.160570 4.172307 3.509979 1.090488 2.737920 36 H 2.170087 4.239845 2.691047 1.092346 3.443581 37 H 2.162239 4.697343 4.010148 1.092017 2.722411 38 H 3.227534 2.450010 2.685874 3.766375 3.750267 39 H 3.735144 3.917183 2.133574 3.577560 4.908436 40 H 5.159406 5.044437 3.426073 5.645826 6.479894 41 H 5.604102 5.735653 3.423559 5.339448 6.999105 42 H 4.942026 2.860811 3.752159 6.229884 5.528792 43 H 4.948866 5.363896 7.158944 5.825758 3.494289 44 H 6.457708 4.456957 4.797635 7.243142 7.037790 45 H 6.334163 6.888223 8.583663 6.863391 4.839140 46 H 4.580956 5.215802 6.173700 4.623140 3.728036 47 H 8.291599 8.765745 10.410333 8.612334 6.866424 48 H 7.060419 7.543718 8.550380 6.972364 6.151252 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634395 6.767530 0.000000 19 C 1.383898 2.789576 7.991737 0.000000 20 C 2.756182 1.392118 8.106942 2.428080 0.000000 21 C 3.402189 4.185265 6.870071 4.129277 4.805049 22 C 6.652237 7.247115 1.368376 8.007857 8.521471 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910960 7.745821 1.475049 9.258211 9.116984 25 C 4.534349 4.153445 7.384629 5.130878 4.785810 26 C 9.125864 9.106624 2.508048 10.487340 10.473700 27 C 8.099374 7.516263 2.484402 9.395495 8.888576 28 C 10.321865 10.101041 3.778909 11.674747 11.479473 29 C 9.422873 8.687804 3.763821 10.700635 10.047411 30 C 10.454220 9.913495 4.266660 11.770981 11.286182 31 C 11.808220 11.139202 5.704584 13.109528 12.500513 32 H 2.765972 3.846700 4.315001 3.985940 4.811612 33 H 4.123124 4.470998 3.659937 5.449165 5.722598 34 H 2.942013 4.210108 4.680997 4.229864 5.209912 35 H 4.551372 3.774395 4.071544 5.567511 4.933414 36 H 3.381086 2.958840 5.335372 4.156153 3.803255 37 H 4.574329 4.589684 4.290016 5.532017 5.540567 38 H 3.962663 2.851393 4.917988 5.012564 4.165432 39 H 3.355069 1.083638 6.547196 3.873179 2.148339 40 H 2.153588 3.872211 8.656523 1.082680 3.413398 41 H 3.839221 2.167388 8.869623 3.400563 1.083203 42 H 3.335624 4.693684 7.095206 3.997619 5.204926 43 H 7.567797 8.282197 2.213698 8.914912 9.544981 44 H 5.408594 4.672735 8.125231 5.877537 5.188361 45 H 9.249285 9.498273 2.735437 10.614126 10.840239 46 H 7.330715 6.551190 2.673450 8.581905 7.912499 47 H 11.257877 11.134438 4.655177 12.619703 12.511562 48 H 9.762067 8.771695 4.633884 10.984139 10.096376 21 22 23 24 25 21 C 0.000000 22 C 6.837879 0.000000 23 C 4.756548 8.826169 0.000000 24 C 7.934669 2.536665 9.768403 0.000000 25 C 2.091538 7.702370 5.217787 8.163044 0.000000 26 C 9.018490 3.022540 11.072200 1.401372 9.328460 27 C 8.100445 3.766770 9.714173 1.400862 7.980741 28 C 10.094837 4.404342 12.174983 2.421967 10.202651 29 C 9.281269 4.948095 10.949008 2.422038 8.982198 30 C 10.212648 5.203000 12.118554 2.791750 10.044488 31 C 11.475006 6.616746 13.395576 4.229690 11.163462 32 H 4.769743 4.230473 4.838690 5.697224 5.924840 33 H 3.245709 3.817322 6.102036 4.692670 3.888688 34 H 2.642737 4.444964 5.188069 5.972212 4.134700 35 H 6.321348 4.870064 5.694025 4.863546 6.510884 36 H 5.984502 5.798453 4.302457 6.375381 6.461766 37 H 6.875132 4.677779 5.930630 5.330798 7.535797 38 H 3.770856 5.622314 5.056937 5.623173 3.250981 39 H 4.680463 7.217190 3.372251 7.354255 4.237967 40 H 4.581457 8.524557 2.163062 9.986888 5.829560 41 H 5.641810 9.388837 2.141545 9.781182 5.300011 42 H 1.081185 6.862073 4.882258 8.273884 3.152456 43 H 7.557652 1.079924 9.796794 2.941683 8.488421 44 H 3.135882 8.551706 5.751239 8.775087 1.080506 45 H 9.163038 2.726910 11.317284 2.162002 9.694916 46 H 7.455109 4.031130 8.803376 2.146701 7.219032 47 H 10.969271 5.068131 13.169622 3.406308 11.139401 48 H 9.610467 5.890346 11.100776 3.406715 9.086405 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805501 6.152575 8.075686 7.531593 8.391773 33 H 5.792807 4.971856 6.892272 6.216179 7.073197 34 H 7.003055 6.439851 8.235453 7.761132 8.568375 35 H 6.183935 4.662539 7.124383 5.845897 6.978390 36 H 7.651113 6.349483 8.708780 7.585033 8.678874 37 H 6.461442 5.534624 7.555076 6.775368 7.690708 38 H 6.962071 5.267357 7.824886 6.357325 7.560831 39 H 8.745056 6.945579 9.631543 8.025190 9.310956 40 H 11.157805 10.230882 12.393578 11.562858 12.578086 41 H 11.162440 9.422360 12.094509 10.502151 11.793636 42 H 9.287945 8.601011 10.443907 9.836522 10.692023 43 H 2.916070 4.304256 4.246746 5.302425 5.276878 44 H 9.947220 8.448793 10.720598 9.341301 10.442506 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394492 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156958 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398832 3.329128 0.000000 34 H 9.947071 2.562107 1.782536 0.000000 35 H 8.226973 3.061649 4.269693 4.699719 0.000000 36 H 9.963449 2.502371 4.748015 4.521813 1.777477 37 H 9.003308 2.488087 4.909184 4.831481 1.774751 38 H 8.741314 4.038720 2.568068 3.507125 3.450722 39 H 10.467947 4.301125 4.513793 4.670724 3.444623 40 H 13.943127 4.520730 6.127512 4.696250 6.453632 41 H 12.943847 5.785819 6.577191 6.217337 5.484624 42 H 12.001077 4.678421 3.636435 2.534645 6.707192 43 H 6.618940 5.166554 4.632214 5.206804 5.932662 44 H 11.473372 6.864982 4.778314 5.186497 7.124831 45 H 4.587346 6.825786 5.997231 7.007038 6.639361 46 H 4.600687 5.592668 4.468334 5.940002 3.822152 47 H 2.674367 8.951041 7.786940 9.075502 8.139106 48 H 2.673183 8.068029 6.701870 8.301028 6.074274 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963868 4.801256 0.000000 39 H 3.095691 4.632760 2.389815 0.000000 40 H 4.975361 6.200848 5.988332 4.955794 0.000000 41 H 4.460538 6.230189 4.724687 2.501780 4.297672 42 H 6.205192 6.991473 4.582160 5.346207 4.212573 43 H 6.842698 5.654907 6.600645 8.272148 9.365480 44 H 7.148556 8.296900 3.768023 4.598820 6.604874 45 H 7.950842 6.661171 7.482110 9.248865 11.196777 46 H 5.533416 4.945315 4.346107 5.923704 9.468918 47 H 9.689054 8.460597 8.859136 10.691142 13.301416 48 H 7.840528 7.199097 6.449856 8.003818 11.902911 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.431221 7.513330 0.000000 44 H 5.502838 4.168891 9.341068 0.000000 45 H 11.600599 9.310745 2.267021 10.392982 0.000000 46 H 8.400489 8.023009 4.774097 7.655466 4.295418 47 H 13.147640 11.271554 4.702699 11.667847 2.461243 48 H 10.446529 10.256216 6.322303 9.331013 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617378 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6559761281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 820 243. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000927 -0.000003805 -0.000002038 2 9 0.000000500 -0.000002438 -0.000000140 3 9 -0.000000350 0.000001273 0.000000610 4 8 -0.000000367 0.000001530 0.000000663 5 7 -0.000000120 -0.000001095 0.000002962 6 7 0.000000150 -0.000000494 -0.000001620 7 7 -0.000000010 0.000000454 0.000004362 8 7 0.000000008 -0.000000949 0.000005542 9 7 -0.000000492 0.000002721 -0.000001126 10 6 -0.000000106 0.000000028 0.000000295 11 6 0.000000176 -0.000000425 -0.000001522 12 6 0.000000139 -0.000001266 0.000001441 13 6 -0.000000143 0.000000326 0.000000295 14 6 -0.000000014 0.000001026 -0.000002708 15 6 0.000000328 -0.000000532 -0.000001634 16 6 0.000000253 -0.000000827 0.000000056 17 6 -0.000000363 0.000001928 0.000000788 18 6 0.000000304 -0.000001377 -0.000001766 19 6 0.000000096 -0.000000626 0.000000246 20 6 -0.000000500 0.000002270 0.000000743 21 6 0.000000246 -0.000002311 0.000003828 22 6 0.000000561 -0.000002257 -0.000001788 23 6 -0.000000197 0.000000955 0.000000596 24 6 0.000000160 -0.000000323 -0.000001618 25 6 -0.000000541 -0.000000298 0.000004850 26 6 0.000000441 -0.000001090 -0.000001960 27 6 -0.000000228 0.000001304 -0.000001092 28 6 0.000000186 -0.000000307 -0.000001930 29 6 -0.000000310 0.000002103 -0.000000911 30 6 -0.000000141 0.000001260 -0.000001325 31 6 -0.000000411 0.000002101 -0.000001190 32 1 0.000000435 -0.000001452 -0.000001924 33 1 0.000000171 -0.000001455 0.000001592 34 1 0.000000474 -0.000002581 0.000001020 35 1 -0.000000269 0.000002000 -0.000002384 36 1 -0.000000143 0.000001498 -0.000002685 37 1 0.000000102 0.000000652 -0.000004023 38 1 -0.000000405 0.000001512 0.000001882 39 1 -0.000000664 0.000002918 0.000000843 40 1 0.000000324 -0.000001611 0.000000076 41 1 -0.000000784 0.000003487 0.000000992 42 1 0.000000384 -0.000003139 0.000003443 43 1 0.000000874 -0.000003689 -0.000002063 44 1 -0.000000594 0.000001081 0.000006225 45 1 0.000000628 -0.000002362 -0.000002422 46 1 -0.000000364 0.000001919 -0.000000761 47 1 0.000000313 -0.000000973 -0.000002194 48 1 -0.000000665 0.000003333 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000082 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 18 29 DE= 5.00D-11 DEPred=-8.99D-12 R=-5.56D+00 Trust test=-5.56D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00060 0.00282 0.00293 0.00445 0.00628 Eigenvalues --- 0.00778 0.00946 0.01284 0.01436 0.01488 Eigenvalues --- 0.01557 0.01817 0.01913 0.02088 0.02102 Eigenvalues --- 0.02148 0.02152 0.02185 0.02186 0.02189 Eigenvalues --- 0.02198 0.02208 0.02213 0.02216 0.02239 Eigenvalues --- 0.02263 0.02273 0.02282 0.02304 0.02443 Eigenvalues --- 0.02501 0.02528 0.02743 0.02822 0.04048 Eigenvalues --- 0.04888 0.05159 0.05342 0.05643 0.05701 Eigenvalues --- 0.05724 0.05824 0.06736 0.07080 0.07217 Eigenvalues --- 0.07779 0.08466 0.08718 0.09243 0.12478 Eigenvalues --- 0.14567 0.15089 0.15943 0.15963 0.15991 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16031 0.16046 0.16134 0.16346 0.17226 Eigenvalues --- 0.17484 0.19461 0.20370 0.21158 0.22073 Eigenvalues --- 0.22511 0.22741 0.23360 0.23859 0.24096 Eigenvalues --- 0.24262 0.24436 0.24916 0.24975 0.25000 Eigenvalues --- 0.25371 0.25671 0.25983 0.26767 0.27738 Eigenvalues --- 0.28392 0.28936 0.29706 0.30938 0.31541 Eigenvalues --- 0.32683 0.33829 0.34001 0.34287 0.34558 Eigenvalues --- 0.34575 0.34590 0.34801 0.34923 0.35177 Eigenvalues --- 0.35477 0.35497 0.35542 0.35590 0.35653 Eigenvalues --- 0.35668 0.35739 0.35898 0.36118 0.36390 Eigenvalues --- 0.37273 0.39873 0.40926 0.41954 0.42567 Eigenvalues --- 0.42968 0.43464 0.44267 0.45908 0.46042 Eigenvalues --- 0.46747 0.46949 0.47281 0.47563 0.47676 Eigenvalues --- 0.48035 0.49287 0.49731 0.50403 0.52586 Eigenvalues --- 0.53003 0.53356 0.54849 0.56722 0.60610 Eigenvalues --- 0.65455 0.65666 1.29866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.91853832D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16476 0.83524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 0.00000 0.00000 0.00000 3.29672 R2 3.24140 0.00000 -0.00000 0.00000 -0.00000 3.24140 R3 2.55381 -0.00000 0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 -0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 -0.00000 0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 -0.00000 0.00000 0.00000 2.74180 R9 2.53493 -0.00000 0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49984 0.00000 0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06495 -0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64821 0.00000 0.00000 -0.00000 0.00000 2.64821 R41 2.64725 -0.00000 -0.00000 0.00000 -0.00000 2.64725 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 -0.00000 0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71731 -0.00000 0.00000 -0.00000 -0.00000 2.71731 A1 1.56115 -0.00000 -0.00000 0.00000 -0.00000 1.56115 A2 1.87578 0.00000 0.00000 -0.00000 0.00000 1.87578 A3 2.09781 -0.00000 -0.00000 0.00000 -0.00000 2.09781 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26352 -0.00000 -0.00000 0.00000 0.00000 2.26352 A6 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92930 0.00000 -0.00000 0.00000 0.00000 1.92930 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91105 -0.00000 -0.00000 0.00000 0.00000 1.91105 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94882 0.00000 0.00000 -0.00000 0.00000 1.94882 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92104 -0.00000 -0.00000 0.00000 -0.00000 1.92104 A19 1.91102 0.00000 -0.00000 0.00000 -0.00000 1.91102 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92745 -0.00000 -0.00000 0.00000 -0.00000 1.92745 A22 1.89919 0.00000 0.00000 -0.00000 0.00000 1.89919 A23 1.87772 0.00000 0.00000 -0.00000 -0.00000 1.87772 A24 1.89414 0.00000 0.00000 0.00000 0.00000 1.89414 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91134 -0.00000 0.00000 -0.00000 0.00000 1.91134 A27 2.13222 -0.00000 0.00000 -0.00000 0.00000 2.13222 A28 2.11552 0.00000 0.00000 -0.00000 -0.00000 2.11552 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91790 0.00000 0.00000 -0.00000 0.00000 1.91790 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91862 0.00000 -0.00000 0.00000 0.00000 1.91862 A33 1.90304 0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11381 0.00000 0.00000 -0.00000 -0.00000 2.11381 A38 2.18059 -0.00000 -0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 A44 2.09231 -0.00000 -0.00000 0.00000 -0.00000 2.09231 A45 2.00345 0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07641 -0.00000 -0.00000 0.00000 -0.00000 2.07641 A47 2.20330 0.00000 0.00000 0.00000 0.00000 2.20330 A48 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12640 0.00000 -0.00000 0.00000 0.00000 2.12640 A51 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A52 2.12464 0.00000 -0.00000 0.00000 0.00000 2.12464 A53 2.09168 -0.00000 -0.00000 0.00000 0.00000 2.09168 A54 1.92503 -0.00000 -0.00000 0.00000 -0.00000 1.92503 A55 2.13964 0.00000 -0.00000 0.00000 0.00000 2.13964 A56 2.21849 -0.00000 0.00000 -0.00000 -0.00000 2.21849 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 0.00000 -0.00000 0.00000 -0.00000 2.10963 A59 2.25227 0.00000 0.00000 -0.00000 0.00000 2.25227 A60 2.06664 0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13464 -0.00000 -0.00000 0.00000 0.00000 2.13464 A63 2.11791 0.00000 0.00000 -0.00000 0.00000 2.11791 A64 2.08540 -0.00000 -0.00000 0.00000 0.00000 2.08540 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07695 0.00000 -0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 -0.00000 0.00000 -0.00000 0.00000 2.10572 A73 2.07697 -0.00000 -0.00000 0.00000 -0.00000 2.07697 A74 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.08683 0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A77 2.09385 0.00000 -0.00000 0.00000 0.00000 2.09385 A78 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09286 0.00000 -0.00000 0.00000 -0.00000 2.09286 A81 2.10050 0.00000 -0.00000 -0.00000 -0.00000 2.10050 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 0.00000 -0.00000 0.00000 2.09169 A84 3.14173 0.00000 -0.00000 -0.00000 -0.00000 3.14173 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00621 0.00000 0.00001 -0.00001 0.00000 0.00621 D2 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D3 -0.00612 -0.00000 -0.00001 0.00001 -0.00000 -0.00612 D4 3.12662 -0.00000 -0.00000 0.00000 0.00000 3.12662 D5 -2.90023 -0.00000 0.00000 0.00000 0.00000 -2.90023 D6 -0.82137 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00402 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 -0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 0.00000 0.00001 -0.00000 0.00000 0.00516 D86 -3.12665 0.00000 -0.00000 -0.00000 -0.00000 -3.12665 D87 3.13890 0.00000 0.00001 -0.00000 0.00000 3.13890 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95716 -0.00000 -0.00001 -0.00001 -0.00002 -2.95718 D90 0.18450 -0.00000 -0.00001 -0.00001 -0.00002 0.18448 D91 0.19258 -0.00000 -0.00001 -0.00001 -0.00002 0.19256 D92 -2.94895 -0.00000 -0.00001 -0.00001 -0.00002 -2.94897 D93 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D94 -0.00141 0.00000 -0.00000 0.00000 -0.00000 -0.00141 D95 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D96 3.13855 0.00000 -0.00000 0.00000 -0.00000 3.13855 D97 3.14004 0.00000 -0.00000 0.00000 -0.00000 3.14004 D98 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D99 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 -0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 0.00000 -0.00000 -3.13348 D102 0.02107 -0.00000 -0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 -0.00000 -0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 -0.00000 -0.00000 -0.00000 -0.00000 -3.12060 D105 3.13519 0.00000 0.00000 -0.00000 0.00000 3.13519 D106 -0.00352 0.00000 0.00000 -0.00000 0.00000 -0.00352 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00633 D108 3.13814 -0.00000 -0.00000 0.00000 0.00000 3.13814 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12438 -0.00000 0.00000 0.00000 0.00000 3.12438 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.920605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757952 -1.550497 2.613073 2 9 0 -3.555533 -0.924601 1.740332 3 9 0 -6.938704 -0.986789 -1.491437 4 8 0 -0.783472 0.307004 -1.221679 5 7 0 -2.204019 2.004669 0.784606 6 7 0 1.569262 -1.036861 0.238642 7 7 0 -1.994850 2.742658 -0.325159 8 7 0 -3.830011 3.466245 0.764829 9 7 0 8.696987 0.780055 -1.731293 10 6 0 -1.506694 -0.179413 -0.116589 11 6 0 -0.867536 -1.537751 0.291074 12 6 0 -1.387935 0.834105 1.047084 13 6 0 -2.976264 -0.397488 -0.489797 14 6 0 -0.783510 -2.491089 -0.903626 15 6 0 0.498786 -1.349391 0.899642 16 6 0 -3.934643 -0.764500 0.453095 17 6 0 -3.420257 -0.237405 -1.803052 18 6 0 2.669190 -0.932578 1.066589 19 6 0 -5.270051 -0.968638 0.152785 20 6 0 -4.752000 -0.433214 -2.158172 21 6 0 -3.306891 2.438536 1.412989 22 6 0 2.416324 -1.173613 2.389621 23 6 0 -5.651782 -0.795563 -1.169034 24 6 0 3.973985 -0.574157 0.479383 25 6 0 -2.993713 3.608036 -0.292508 26 6 0 5.158150 -0.666325 1.223091 27 6 0 4.034409 -0.132136 -0.848541 28 6 0 6.375426 -0.316883 0.660534 29 6 0 5.247235 0.218315 -1.422483 30 6 0 6.421102 0.127610 -0.666487 31 6 0 7.681774 0.488998 -1.256211 32 1 0 -1.519405 -1.969317 1.057782 33 1 0 -0.343637 1.144383 1.132064 34 1 0 -1.719075 0.407358 1.993691 35 1 0 -0.125269 -2.073251 -1.666053 36 1 0 -1.773597 -2.651026 -1.336486 37 1 0 -0.383507 -3.455298 -0.583002 38 1 0 -1.026646 1.241828 -1.341593 39 1 0 -2.695045 0.039603 -2.559097 40 1 0 -5.980303 -1.249262 0.920241 41 1 0 -5.093544 -0.309959 -3.178704 42 1 0 -3.674977 1.985458 2.323041 43 1 0 3.095634 -1.143285 3.228581 44 1 0 -3.115246 4.364820 -1.054086 45 1 0 5.135396 -1.024746 2.246400 46 1 0 3.117576 -0.064983 -1.422098 47 1 0 7.289608 -0.391407 1.238450 48 1 0 5.290919 0.562561 -2.449655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445174 0.000000 3 F 8.740898 4.679107 0.000000 4 O 4.531184 4.239656 6.295518 0.000000 5 N 4.975517 3.364613 6.045364 2.987507 0.000000 6 N 2.561244 5.341460 8.682233 3.077965 4.877154 7 N 5.885772 4.488961 6.301641 2.864192 1.349059 8 N 7.045077 4.506270 5.880835 4.817511 2.186423 9 N 9.345227 12.848435 15.737030 9.505925 11.254394 10 C 3.802571 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114744 6.351377 2.387176 3.818180 12 C 3.569802 2.876129 6.369519 2.406345 1.450898 13 C 4.990150 2.363657 4.129345 2.416670 2.826804 14 C 3.953225 4.138660 6.363557 2.816112 5.007975 15 C 1.744551 4.162296 7.820805 2.981247 4.309073 16 C 5.225299 1.351420 3.585387 3.725972 3.282264 17 C 6.219630 3.611939 3.610838 2.754452 3.633469 18 C 2.535008 6.261083 9.942739 4.323611 5.696938 19 C 6.536697 2.337054 2.342690 4.862695 4.317441 20 C 7.373783 4.107472 2.352160 4.144171 4.592975 21 C 5.820270 3.388165 5.775691 4.225227 1.341429 22 C 1.715275 6.012209 10.129860 5.047021 5.833106 23 C 7.480572 3.588220 1.340403 4.991880 4.852327 24 C 3.981048 7.642411 11.096900 5.128690 6.701585 25 C 7.009126 4.999287 6.173556 4.079869 2.086762 26 C 4.698463 8.732841 12.401824 6.498242 7.843979 27 C 4.972895 8.058379 11.025106 4.852222 6.793459 28 C 6.073733 10.007959 13.503549 7.428445 8.888863 29 C 6.290315 9.423289 12.245576 6.034701 7.973926 30 C 6.755947 10.316644 13.431561 7.228161 8.945487 31 C 8.189640 11.715571 14.696655 8.467273 10.207404 32 H 2.789390 2.388121 6.068993 3.304418 4.041768 33 H 3.266384 3.868715 7.410773 2.536684 2.078904 34 H 3.217529 2.282736 6.429175 3.350228 2.061179 35 H 4.400486 4.968859 6.901723 2.509246 5.191952 36 H 4.818602 3.952549 5.428814 3.121454 5.134179 37 H 3.891798 4.675901 7.063243 3.837030 5.915729 38 H 5.159579 4.537283 6.319938 0.973349 2.547324 39 H 6.418953 4.489457 4.494666 2.348254 3.909340 40 H 6.954172 2.580206 2.608374 5.832395 4.986660 41 H 8.326081 5.190392 2.590287 4.773605 5.423530 42 H 5.677848 2.970229 5.834074 4.872684 2.128583 43 H 2.451413 6.819144 11.090130 6.079113 6.630908 44 H 7.964967 5.998383 6.591648 4.683068 3.127529 45 H 4.424124 8.706226 12.639492 6.988142 8.073488 46 H 4.904812 7.434399 10.098678 3.923866 6.121469 47 H 6.774630 10.869833 14.500056 8.468450 9.801843 48 H 7.116461 9.900876 12.364560 6.202537 8.289404 6 7 8 9 10 6 N 0.000000 7 N 5.225469 0.000000 8 N 7.050318 2.253768 0.000000 9 N 7.614874 10.961040 13.052660 0.000000 10 C 3.212928 2.969899 4.411975 10.375112 0.000000 11 C 2.488297 4.469058 5.834439 10.047005 1.555568 12 C 3.591533 2.427750 3.601605 10.460782 1.547727 13 C 4.647712 3.294055 4.151073 11.797996 1.531822 14 C 2.992505 5.403155 6.895995 10.063063 2.546815 15 C 1.296346 4.946031 6.476651 8.869434 2.534467 16 C 5.514811 4.082724 4.243504 12.911827 2.561602 17 C 5.450040 3.618940 4.525365 12.160098 2.551322 18 C 1.380657 6.098983 7.853682 6.862624 4.405130 19 C 6.840192 4.972835 4.702818 14.201614 3.854646 20 C 6.787301 4.587808 4.959816 13.510348 3.842459 21 C 6.101995 2.198887 1.322857 12.519192 3.526185 22 C 2.315800 6.493509 7.948895 7.761797 4.760209 23 C 7.360927 5.157935 5.022119 14.445965 4.320768 24 C 2.460639 6.875721 8.792536 5.387738 5.527101 25 C 6.532834 1.321995 1.355530 12.113630 4.072707 26 C 3.739860 8.073639 9.903291 4.831539 6.815568 27 C 2.842084 6.700025 8.797750 4.832285 5.589437 28 C 4.878071 8.966265 10.884571 3.509096 7.921530 29 C 4.226380 7.747530 9.885837 3.508804 6.890508 30 C 5.071055 8.819479 10.875682 2.595988 7.952772 31 C 6.475001 9.979123 12.061086 1.158048 9.282966 32 H 3.328713 4.933689 5.913548 10.941328 2.140809 33 H 3.035657 2.721118 4.204843 9.490229 2.159692 34 H 3.997390 3.302536 3.914453 11.068367 2.200611 35 H 2.751981 5.337257 7.093681 9.272423 2.809945 36 H 4.032526 5.492137 6.787147 11.025486 2.769162 37 H 3.215158 6.409178 7.848745 10.085245 3.494354 38 H 3.798461 2.055006 4.152578 9.742389 1.936752 39 H 5.212526 3.575928 4.906986 11.446044 2.725068 40 H 7.583246 5.776702 5.184969 15.052296 4.715164 41 H 7.523271 5.202220 5.604255 13.909057 4.717953 42 H 6.401654 3.226320 2.155177 13.075019 3.916621 43 H 3.358701 7.324114 8.676543 7.724943 5.770669 44 H 7.265942 2.101912 2.150995 12.362767 4.910845 45 H 4.092499 8.464434 10.136201 5.635981 7.100398 46 H 2.469794 5.934898 8.094516 5.651506 4.806383 47 H 5.842824 9.923124 11.779292 3.488898 8.902584 48 H 4.861669 7.896122 10.097310 3.487786 7.225044 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902245 3.059835 0.000000 15 C 1.507538 2.889483 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840760 4.494084 17 C 3.548611 3.660838 1.395491 3.583363 4.888758 18 C 3.670979 4.425134 5.880459 4.269875 2.216361 19 C 4.441301 4.372697 2.449609 4.854165 5.829430 20 C 4.723120 4.816294 2.436799 4.643021 6.144946 21 C 4.797917 2.527939 3.431172 6.002946 5.393987 22 C 3.914107 4.506188 6.162258 4.777044 2.434725 23 C 5.056853 5.074188 2.788947 5.161911 6.512729 24 C 4.940071 5.572762 7.019721 5.312354 3.585333 25 C 5.598242 3.473862 4.010418 6.515964 6.180198 26 C 6.159296 6.718147 8.317148 6.569323 4.720262 27 C 5.225279 5.824846 7.024859 5.364703 4.127769 28 C 7.354422 7.857734 9.422519 7.643568 5.971444 29 C 6.588662 7.106577 8.299099 6.631739 5.513414 30 C 7.537545 8.025990 9.413683 7.669436 6.301437 31 C 8.921463 9.363968 10.722268 8.981440 7.721573 32 H 1.095000 2.806524 2.643498 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189770 2.642462 34 H 2.721668 1.089877 2.897588 4.203656 3.033483 35 H 2.160570 4.172309 3.509976 1.090488 2.737920 36 H 2.170087 4.239845 2.691045 1.092346 3.443580 37 H 2.162239 4.697344 4.010146 1.092017 2.722410 38 H 3.227534 2.450009 2.685875 3.766377 3.750265 39 H 3.735145 3.917182 2.133574 3.577563 4.908435 40 H 5.159405 5.044437 3.426073 5.645820 6.479895 41 H 5.604103 5.735651 3.423559 5.339448 6.999105 42 H 4.942026 2.860811 3.752158 6.229883 5.528796 43 H 4.948865 5.363897 7.158944 5.825759 3.494289 44 H 6.457709 4.456957 4.797637 7.243143 7.037790 45 H 6.334167 6.888217 8.583661 6.863400 4.839142 46 H 4.580952 5.215827 6.173705 4.623124 3.728034 47 H 8.291600 8.765744 10.410332 8.612339 6.866425 48 H 7.060416 7.543740 8.550383 6.972350 6.151251 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634397 6.767530 0.000000 19 C 1.383898 2.789576 7.991738 0.000000 20 C 2.756182 1.392118 8.106942 2.428080 0.000000 21 C 3.402192 4.185263 6.870076 4.129279 4.805047 22 C 6.652239 7.247114 1.368376 8.007859 8.521471 23 C 2.362379 2.386048 8.617155 1.386679 1.385388 24 C 7.910962 7.745820 1.475049 9.258212 9.116983 25 C 4.534351 4.153443 7.384632 5.130881 4.785810 26 C 9.125865 9.106622 2.508048 10.487341 10.473698 27 C 8.099378 7.516263 2.484402 9.395497 8.888575 28 C 10.321866 10.101038 3.778909 11.674748 11.479471 29 C 9.422876 8.687803 3.763821 10.700637 10.047409 30 C 10.454222 9.913493 4.266661 11.770982 11.286179 31 C 11.808223 11.139200 5.704584 13.109529 12.500510 32 H 2.765972 3.846703 4.315001 3.985941 4.811615 33 H 4.123124 4.470998 3.659943 5.449165 5.722597 34 H 2.942011 4.210106 4.681006 4.229862 5.209910 35 H 4.551367 3.774393 4.071544 5.567506 4.933410 36 H 3.381079 2.958841 5.335371 4.156146 3.803254 37 H 4.574325 4.589684 4.290014 5.532013 5.540566 38 H 3.962663 2.851393 4.917986 5.012565 4.165432 39 H 3.355069 1.083638 6.547194 3.873179 2.148339 40 H 2.153588 3.872211 8.656525 1.082680 3.413398 41 H 3.839221 2.167388 8.869622 3.400563 1.083203 42 H 3.335626 4.693681 7.095214 3.997619 5.204923 43 H 7.567799 8.282196 2.213699 8.914915 9.544981 44 H 5.408598 4.672735 8.125232 5.877541 5.188362 45 H 9.249285 9.498271 2.735438 10.614127 10.840238 46 H 7.330721 6.551191 2.673450 8.581908 7.912498 47 H 11.257877 11.134435 4.655177 12.619703 12.511559 48 H 9.762072 8.771695 4.633884 10.984141 10.096373 21 22 23 24 25 21 C 0.000000 22 C 6.837882 0.000000 23 C 4.756548 8.826170 0.000000 24 C 7.934678 2.536665 9.768403 0.000000 25 C 2.091538 7.702368 5.217788 8.163049 0.000000 26 C 9.018489 3.022540 11.072199 1.401372 9.328455 27 C 8.100467 3.766772 9.714173 1.400862 7.980761 28 C 10.094840 4.404342 12.174983 2.421967 10.202649 29 C 9.281291 4.948097 10.949007 2.422038 8.982219 30 C 10.212661 5.203001 12.118553 2.791750 10.044499 31 C 11.475021 6.616747 13.395575 4.229690 11.163473 32 H 4.769743 4.230473 4.838693 5.697224 5.924840 33 H 3.245709 3.817321 6.102036 4.692679 3.888687 34 H 2.642737 4.444969 5.188067 5.972222 4.134700 35 H 6.321348 4.870065 5.694020 4.863544 6.510884 36 H 5.984500 5.798453 4.302453 6.375380 6.461767 37 H 6.875131 4.677780 5.930627 5.330795 7.535797 38 H 3.770856 5.622309 5.056938 5.623173 3.250980 39 H 4.680460 7.217188 3.372251 7.354252 4.237964 40 H 4.581460 8.524561 2.163062 9.986890 5.829564 41 H 5.641807 9.388836 2.141545 9.781180 5.300009 42 H 1.081185 6.862077 4.882257 8.273894 3.152456 43 H 7.557654 1.079924 9.796796 2.941683 8.488419 44 H 3.135882 8.551703 5.751242 8.775091 1.080506 45 H 9.163029 2.726908 11.317284 2.162002 9.694902 46 H 7.455140 4.031132 8.803376 2.146701 7.219064 47 H 10.969268 5.068130 13.169621 3.406308 11.139392 48 H 9.610497 5.890348 11.100775 3.406715 9.086436 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428623 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805502 6.152573 8.075687 7.531591 8.391773 33 H 5.792807 4.971880 6.892275 6.216202 7.073210 34 H 7.003059 6.439869 8.235459 7.761150 8.568388 35 H 6.183940 4.662529 7.124386 5.845888 6.978387 36 H 7.651117 6.349475 8.708783 7.585025 8.678871 37 H 6.461448 5.534609 7.555079 6.775354 7.690702 38 H 6.962065 5.267367 7.824882 6.357335 7.560833 39 H 8.745053 6.945577 9.631540 8.025188 9.310953 40 H 11.157807 10.230885 12.393580 11.562860 12.578088 41 H 11.162438 9.422356 12.094506 10.502147 11.793632 42 H 9.287948 8.601033 10.443913 9.836545 10.692038 43 H 2.916069 4.304259 4.246746 5.302428 5.276880 44 H 9.947213 8.448812 10.720594 9.341323 10.442515 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394492 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156958 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.800999 0.000000 33 H 8.398846 3.329125 0.000000 34 H 9.947084 2.562104 1.782536 0.000000 35 H 8.226969 3.061649 4.269697 4.699720 0.000000 36 H 9.963446 2.502370 4.748016 4.521810 1.777477 37 H 9.003302 2.488087 4.909186 4.831480 1.774751 38 H 8.741317 4.038720 2.568069 3.507124 3.450725 39 H 10.467944 4.301128 4.513793 4.670722 3.444623 40 H 13.943129 4.520730 6.127511 4.696248 6.453626 41 H 12.943842 5.785823 6.577190 6.217335 5.484621 42 H 12.001093 4.678420 3.636435 2.534645 6.707192 43 H 6.618942 5.166554 4.632212 5.206809 5.932663 44 H 11.473382 6.864983 4.778314 5.186497 7.124831 45 H 4.587346 6.825790 5.997221 7.007036 6.639371 46 H 4.600687 5.592664 4.468367 5.940026 3.822133 47 H 2.674367 8.951043 7.786938 9.075505 8.139112 48 H 2.673183 8.068026 6.701899 8.301050 6.074260 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963871 4.801258 0.000000 39 H 3.095696 4.632763 2.389814 0.000000 40 H 4.975352 6.200843 5.988333 4.955794 0.000000 41 H 4.460539 6.230190 4.724687 2.501780 4.297672 42 H 6.205189 6.991472 4.582160 5.346204 4.212575 43 H 6.842699 5.654909 6.600640 8.272146 9.365483 44 H 7.148557 8.296901 3.768022 4.598818 6.604879 45 H 7.950851 6.661185 7.482099 9.248861 11.196779 46 H 5.533401 4.945291 4.346126 5.923704 9.468921 47 H 9.689059 8.460604 8.859129 10.691138 13.301417 48 H 7.840516 7.199076 6.449871 8.003817 11.902913 41 42 43 44 45 41 H 0.000000 42 H 6.127844 0.000000 43 H 10.431220 7.513335 0.000000 44 H 5.502837 4.168891 9.341064 0.000000 45 H 11.600598 9.310739 2.267016 10.392965 0.000000 46 H 8.400486 8.023039 4.774100 7.655499 4.295418 47 H 13.147636 11.271555 4.702698 11.667837 2.461242 48 H 10.446524 10.256245 6.322306 9.331045 4.959502 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484573 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617378 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6556707522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2838 2646. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3684 242. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000849 -0.000003485 -0.000002014 2 9 0.000000510 -0.000002410 -0.000000124 3 9 -0.000000269 0.000001289 0.000000656 4 8 -0.000000346 0.000001414 0.000000672 5 7 0.000000101 -0.000001206 0.000003165 6 7 0.000000196 -0.000000343 -0.000001627 7 7 -0.000000132 0.000000379 0.000003952 8 7 0.000000147 -0.000001117 0.000005401 9 7 -0.000000468 0.000002774 -0.000001123 10 6 0.000000004 0.000000014 0.000000274 11 6 0.000000197 -0.000000487 -0.000001556 12 6 0.000000147 -0.000001403 0.000001468 13 6 -0.000000035 0.000000373 0.000000333 14 6 -0.000000030 0.000001040 -0.000002735 15 6 0.000000257 -0.000000800 -0.000001579 16 6 0.000000074 -0.000000896 0.000000191 17 6 -0.000000457 0.000001913 0.000000619 18 6 0.000000321 -0.000001262 -0.000001749 19 6 0.000000127 -0.000000590 0.000000246 20 6 -0.000000522 0.000002250 0.000000798 21 6 -0.000000028 -0.000002011 0.000003851 22 6 0.000000634 -0.000002499 -0.000001869 23 6 -0.000000242 0.000000980 0.000000502 24 6 0.000000175 -0.000000324 -0.000001601 25 6 -0.000000632 -0.000000079 0.000005165 26 6 0.000000363 -0.000001167 -0.000001983 27 6 -0.000000232 0.000001334 -0.000001047 28 6 0.000000206 -0.000000397 -0.000001849 29 6 -0.000000403 0.000002176 -0.000000933 30 6 -0.000000158 0.000001289 -0.000001353 31 6 -0.000000370 0.000002072 -0.000001206 32 1 0.000000420 -0.000001439 -0.000001940 33 1 0.000000200 -0.000001427 0.000001571 34 1 0.000000473 -0.000002567 0.000001042 35 1 -0.000000261 0.000002008 -0.000002395 36 1 -0.000000139 0.000001492 -0.000002683 37 1 0.000000107 0.000000668 -0.000004017 38 1 -0.000000440 0.000001544 0.000001888 39 1 -0.000000630 0.000002894 0.000000834 40 1 0.000000320 -0.000001588 0.000000071 41 1 -0.000000770 0.000003473 0.000001001 42 1 0.000000454 -0.000003133 0.000003462 43 1 0.000000881 -0.000003716 -0.000002068 44 1 -0.000000566 0.000001020 0.000006225 45 1 0.000000644 -0.000002417 -0.000002466 46 1 -0.000000357 0.000001981 -0.000000740 47 1 0.000000342 -0.000001023 -0.000002213 48 1 -0.000000663 0.000003409 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000066 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 18 30 DE= -6.41D-11 DEPred=-1.92D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00113 0.00253 0.00357 0.00473 0.00564 Eigenvalues --- 0.00817 0.00940 0.01246 0.01442 0.01490 Eigenvalues --- 0.01552 0.01820 0.01907 0.02089 0.02102 Eigenvalues --- 0.02148 0.02153 0.02183 0.02187 0.02190 Eigenvalues --- 0.02196 0.02206 0.02212 0.02219 0.02238 Eigenvalues --- 0.02264 0.02273 0.02282 0.02306 0.02427 Eigenvalues --- 0.02491 0.02510 0.02543 0.02818 0.04045 Eigenvalues --- 0.04880 0.05123 0.05334 0.05642 0.05691 Eigenvalues --- 0.05720 0.05833 0.06696 0.06900 0.06979 Eigenvalues --- 0.07751 0.08442 0.08654 0.09238 0.12396 Eigenvalues --- 0.14272 0.14908 0.15941 0.15948 0.15979 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16029 0.16034 0.16116 0.16297 0.17220 Eigenvalues --- 0.17485 0.19390 0.20401 0.20784 0.22076 Eigenvalues --- 0.22496 0.22749 0.23337 0.23867 0.24064 Eigenvalues --- 0.24262 0.24385 0.24910 0.24942 0.24998 Eigenvalues --- 0.25382 0.25646 0.25971 0.26759 0.27721 Eigenvalues --- 0.28181 0.28867 0.29649 0.30886 0.31459 Eigenvalues --- 0.32606 0.33767 0.33947 0.34237 0.34547 Eigenvalues --- 0.34565 0.34591 0.34787 0.34918 0.35156 Eigenvalues --- 0.35477 0.35496 0.35550 0.35574 0.35635 Eigenvalues --- 0.35660 0.35728 0.35896 0.36113 0.36372 Eigenvalues --- 0.37173 0.39833 0.40833 0.41940 0.42502 Eigenvalues --- 0.42822 0.43350 0.44190 0.45789 0.45950 Eigenvalues --- 0.46722 0.46832 0.47259 0.47514 0.47642 Eigenvalues --- 0.48034 0.49210 0.49463 0.50240 0.52558 Eigenvalues --- 0.52978 0.53293 0.54818 0.56692 0.60483 Eigenvalues --- 0.65078 0.65557 1.29819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.18584335D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32728 0.67272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 -0.00000 0.00000 0.00000 3.29672 R2 3.24140 -0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 0.00000 0.00000 0.00000 0.00000 2.55381 R4 2.53299 -0.00000 -0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 0.00000 -0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 0.00000 0.00000 0.00000 0.00000 2.53493 R10 2.44974 0.00000 0.00000 -0.00000 0.00000 2.44974 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 -0.00000 0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 -0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 0.00000 -0.00000 0.00000 0.00000 2.64821 R41 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R42 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64605 0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.586224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757961 -1.550497 2.613079 2 9 0 -3.555538 -0.924604 1.740330 3 9 0 -6.938694 -0.986796 -1.491455 4 8 0 -0.783468 0.307015 -1.221665 5 7 0 -2.204030 2.004672 0.784613 6 7 0 1.569264 -1.036858 0.238646 7 7 0 -1.994852 2.742665 -0.325148 8 7 0 -3.830034 3.466234 0.764817 9 7 0 8.696988 0.780038 -1.731309 10 6 0 -1.506693 -0.179407 -0.116579 11 6 0 -0.867534 -1.537744 0.291084 12 6 0 -1.387943 0.834111 1.047095 13 6 0 -2.976261 -0.397485 -0.489795 14 6 0 -0.783509 -2.491082 -0.903615 15 6 0 0.498789 -1.349383 0.899649 16 6 0 -3.934643 -0.764502 0.453092 17 6 0 -3.420248 -0.237399 -1.803051 18 6 0 2.669194 -0.932576 1.066591 19 6 0 -5.270049 -0.968643 0.152775 20 6 0 -4.751989 -0.433212 -2.158178 21 6 0 -3.306915 2.438528 1.412981 22 6 0 2.416330 -1.173605 2.389625 23 6 0 -5.651775 -0.795567 -1.169045 24 6 0 3.973989 -0.574158 0.479381 25 6 0 -2.993725 3.608031 -0.292512 26 6 0 5.158157 -0.666337 1.223083 27 6 0 4.034409 -0.132130 -0.848540 28 6 0 6.375432 -0.316899 0.660522 29 6 0 5.247234 0.218318 -1.422486 30 6 0 6.421104 0.127601 -0.666496 31 6 0 7.681776 0.488985 -1.256224 32 1 0 -1.519402 -1.969310 1.057793 33 1 0 -0.343647 1.144392 1.132080 34 1 0 -1.719086 0.407363 1.993701 35 1 0 -0.125270 -2.073245 -1.666044 36 1 0 -1.773597 -2.651021 -1.336473 37 1 0 -0.383505 -3.455291 -0.582991 38 1 0 -1.026643 1.241838 -1.341578 39 1 0 -2.695034 0.039613 -2.559093 40 1 0 -5.980304 -1.249272 0.920227 41 1 0 -5.093528 -0.309956 -3.178711 42 1 0 -3.675007 1.985446 2.323029 43 1 0 3.095640 -1.143274 3.228584 44 1 0 -3.115255 4.364816 -1.054090 45 1 0 5.135405 -1.024764 2.246390 46 1 0 3.117573 -0.064969 -1.422092 47 1 0 7.289617 -0.391432 1.238434 48 1 0 5.290915 0.562569 -2.449656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445189 0.000000 3 F 8.740907 4.679107 0.000000 4 O 4.531183 4.239655 6.295518 0.000000 5 N 4.975530 3.364614 6.045363 2.987505 0.000000 6 N 2.561244 5.341465 8.682230 3.077963 4.877165 7 N 5.885779 4.488965 6.301646 2.864190 1.349059 8 N 7.045095 4.506266 5.880817 4.817504 2.186423 9 N 9.345227 12.848443 15.737020 9.505921 11.254412 10 C 3.802576 2.863773 5.661166 1.407436 2.463458 11 C 2.834442 3.114742 6.351376 2.387177 3.818181 12 C 3.569813 2.876130 6.369519 2.406345 1.450898 13 C 4.990158 2.363657 4.129345 2.416670 2.826803 14 C 3.953223 4.138652 6.363548 2.816115 5.007974 15 C 1.744551 4.162301 7.820806 2.981244 4.309078 16 C 5.225310 1.351420 3.585387 3.725972 3.282264 17 C 6.219635 3.611939 3.610838 2.754452 3.633466 18 C 2.535008 6.261092 9.942739 4.323607 5.696951 19 C 6.536708 2.337054 2.342690 4.862695 4.317441 20 C 7.373789 4.107472 2.352160 4.144171 4.592972 21 C 5.820289 3.388160 5.775675 4.225221 1.341429 22 C 1.715275 6.012220 10.129864 5.047014 5.833115 23 C 7.480581 3.588220 1.340403 4.991880 4.852326 24 C 3.981048 7.642420 11.096897 5.128686 6.701600 25 C 7.009138 4.999286 6.173547 4.079862 2.086762 26 C 4.698463 8.732853 12.401823 6.498239 7.844000 27 C 4.972895 8.058384 11.025098 4.852216 6.793469 28 C 6.073733 10.007970 13.503546 7.428442 8.888884 29 C 6.290315 9.423294 12.245567 6.034696 7.973937 30 C 6.755947 10.316653 13.431554 7.228157 8.945504 31 C 8.189640 11.715579 14.696646 8.467269 10.207422 32 H 2.789391 2.388119 6.068997 3.304419 4.041766 33 H 3.266393 3.868715 7.410772 2.536682 2.078903 34 H 3.217546 2.282738 6.429176 3.350228 2.061179 35 H 4.400484 4.968852 6.901710 2.509249 5.191952 36 H 4.818599 3.952536 5.428802 3.121460 5.134175 37 H 3.891793 4.675894 7.063234 3.837033 5.915728 38 H 5.159580 4.537284 6.319939 0.973348 2.547321 39 H 6.418956 4.489457 4.494666 2.348255 3.909337 40 H 6.954185 2.580206 2.608374 5.832395 4.986661 41 H 8.326086 5.190392 2.590287 4.773605 5.423527 42 H 5.677871 2.970220 5.834052 4.872677 2.128583 43 H 2.451413 6.819156 11.090136 6.079106 6.630917 44 H 7.964977 5.998383 6.591641 4.683061 3.127529 45 H 4.424124 8.706240 12.639494 6.988140 8.073511 46 H 4.904812 7.434400 10.098668 3.923858 6.121472 47 H 6.774630 10.869846 14.500055 8.468448 9.801867 48 H 7.116461 9.900879 12.364548 6.202532 8.289412 6 7 8 9 10 6 N 0.000000 7 N 5.225475 0.000000 8 N 7.050328 2.253768 0.000000 9 N 7.614873 10.961051 13.052685 0.000000 10 C 3.212931 2.969900 4.411969 10.375115 0.000000 11 C 2.488297 4.469059 5.834434 10.047003 1.555568 12 C 3.591545 2.427749 3.601605 10.460798 1.547727 13 C 4.647711 3.294058 4.151060 11.797994 1.531821 14 C 2.992502 5.403156 6.895984 10.063058 2.546815 15 C 1.296346 4.946032 6.476655 8.869433 2.534467 16 C 5.514813 4.082728 4.243494 12.911829 2.561601 17 C 5.450036 3.618942 4.525348 12.160088 2.551322 18 C 1.380657 6.098989 7.853698 6.862623 4.405132 19 C 6.840193 4.972840 4.702805 14.201612 3.854646 20 C 6.787297 4.587810 4.959796 13.510336 3.842458 21 C 6.102007 2.198887 1.322857 12.519219 3.526178 22 C 2.315800 6.493511 7.948910 7.761797 4.760210 23 C 7.360925 5.157939 5.022102 14.445957 4.320768 24 C 2.460639 6.875729 8.792555 5.387738 5.527104 25 C 6.532840 1.321995 1.355531 12.113648 4.072702 26 C 3.739860 8.073651 9.903319 4.831539 6.815572 27 C 2.842084 6.700028 8.797762 4.832285 5.589437 28 C 4.878071 8.966278 10.884600 3.509095 7.921534 29 C 4.226380 7.747534 9.885851 3.508804 6.890508 30 C 5.071054 8.819489 10.875705 2.595988 7.952774 31 C 6.475000 9.979133 12.061110 1.158048 9.282968 32 H 3.328713 4.933689 5.913543 10.941327 2.140809 33 H 3.035672 2.721115 4.204846 9.490249 2.159692 34 H 3.997404 3.302536 3.914454 11.068387 2.200612 35 H 2.751979 5.337258 7.093672 9.272418 2.809945 36 H 4.032523 5.492139 6.787132 11.025481 2.769162 37 H 3.215153 6.409179 7.848736 10.085237 3.494354 38 H 3.798460 2.055004 4.152571 9.742389 1.936752 39 H 5.212521 3.575928 4.906969 11.446031 2.725068 40 H 7.583248 5.776707 5.184959 15.052297 4.715164 41 H 7.523265 5.202222 5.604234 13.909041 4.717953 42 H 6.401668 3.226320 2.155178 13.075050 3.916613 43 H 3.358701 7.324114 8.676559 7.724944 5.770670 44 H 7.265946 2.101912 2.150995 12.362781 4.910840 45 H 4.092498 8.464449 10.136233 5.635981 7.100403 46 H 2.469794 5.934896 8.094518 5.651506 4.806381 47 H 5.842823 9.923140 11.779327 3.488898 8.902588 48 H 4.861669 7.896123 10.097318 3.487786 7.225044 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902246 3.059830 0.000000 15 C 1.507538 2.889489 3.861688 2.489885 0.000000 16 C 3.167224 3.064977 1.393640 3.840752 4.494087 17 C 3.548611 3.660837 1.395491 3.583359 4.888757 18 C 3.670979 4.425147 5.880461 4.269873 2.216361 19 C 4.441300 4.372697 2.449609 4.854155 5.829432 20 C 4.723120 4.816294 2.436799 4.643015 6.144945 21 C 4.797913 2.527939 3.431160 6.002937 5.393993 22 C 3.914107 4.506196 6.162260 4.777043 2.434725 23 C 5.056853 5.074188 2.788947 5.161902 6.512729 24 C 4.940071 5.572777 7.019721 5.312350 3.585333 25 C 5.598238 3.473861 4.010409 6.515956 6.180199 26 C 6.159296 6.718165 8.317150 6.569317 4.720261 27 C 5.225279 5.824857 7.024856 5.364701 4.127769 28 C 7.354421 7.857752 9.422520 7.643562 5.971444 29 C 6.588661 7.106589 8.299095 6.631737 5.513413 30 C 7.537544 8.026005 9.413681 7.669431 6.301436 31 C 8.921462 9.363984 10.722266 8.981435 7.721572 32 H 1.095000 2.806522 2.643501 2.158913 2.117171 33 H 2.859298 1.092727 3.455216 4.189774 2.642468 34 H 2.721670 1.089877 2.897588 4.203657 3.033492 35 H 2.160570 4.172312 3.509969 1.090488 2.737920 36 H 2.170087 4.239844 2.691039 1.092346 3.443580 37 H 2.162239 4.697345 4.010142 1.092017 2.722409 38 H 3.227534 2.450008 2.685875 3.766380 3.750263 39 H 3.735146 3.917181 2.133574 3.577562 4.908433 40 H 5.159404 5.044438 3.426073 5.645810 6.479899 41 H 5.604103 5.735651 3.423559 5.339442 6.999103 42 H 4.942021 2.860811 3.752144 6.229872 5.528804 43 H 4.948865 5.363904 7.158947 5.825758 3.494289 44 H 6.457705 4.456956 4.797630 7.243136 7.037789 45 H 6.334165 6.888237 8.583665 6.863393 4.839142 46 H 4.580952 5.215833 6.173699 4.623125 3.728034 47 H 8.291599 8.765764 10.410334 8.612332 6.866425 48 H 7.060416 7.543750 8.550378 6.972350 6.151250 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634402 6.767527 0.000000 19 C 1.383898 2.789577 7.991742 0.000000 20 C 2.756181 1.392118 8.106939 2.428080 0.000000 21 C 3.402181 4.185248 6.870095 4.129265 4.805030 22 C 6.652246 7.247113 1.368376 8.007866 8.521472 23 C 2.362379 2.386048 8.617155 1.386679 1.385388 24 C 7.910966 7.745815 1.475049 9.258214 9.116977 25 C 4.534347 4.153431 7.384642 5.130875 4.785797 26 C 9.125871 9.106618 2.508049 10.487346 10.473694 27 C 8.099378 7.516254 2.484402 9.395495 8.888565 28 C 10.321872 10.101033 3.778909 11.674751 11.479465 29 C 9.422876 8.687793 3.763821 10.700634 10.047397 30 C 10.454224 9.913485 4.266660 11.770982 11.286169 31 C 11.808225 11.139191 5.704584 13.109528 12.500499 32 H 2.765974 3.846707 4.315001 3.985943 4.811619 33 H 4.123124 4.470997 3.659958 5.449165 5.722596 34 H 2.942013 4.210107 4.681022 4.229863 5.209910 35 H 4.551358 3.774384 4.071541 5.567495 4.933399 36 H 3.381067 2.958838 5.335369 4.156132 3.803248 37 H 4.574318 4.589681 4.290010 5.532005 5.540561 38 H 3.962664 2.851394 4.917984 5.012566 4.165433 39 H 3.355069 1.083638 6.547189 3.873179 2.148339 40 H 2.153589 3.872211 8.656531 1.082680 3.413398 41 H 3.839221 2.167388 8.869617 3.400563 1.083203 42 H 3.335610 4.693664 7.095236 3.997600 5.204903 43 H 7.567808 8.282195 2.213699 8.914923 9.544982 44 H 5.408594 4.672724 8.125239 5.877537 5.188350 45 H 9.249293 9.498269 2.735438 10.614135 10.840236 46 H 7.330717 6.551181 2.673450 8.581902 7.912486 47 H 11.257884 11.134431 4.655177 12.619708 12.511554 48 H 9.762069 8.771682 4.633884 10.984135 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837899 0.000000 23 C 4.756532 8.826174 0.000000 24 C 7.934699 2.536665 9.768401 0.000000 25 C 2.091538 7.702376 5.217779 8.163061 0.000000 26 C 9.018519 3.022541 11.072199 1.401372 9.328474 27 C 8.100481 3.766771 9.714166 1.400862 7.980767 28 C 10.094871 4.404343 12.174981 2.421967 10.202669 29 C 9.281307 4.948096 10.948999 2.422038 8.982227 30 C 10.212686 5.203001 12.118547 2.791750 10.044514 31 C 11.475046 6.616747 13.395568 4.229690 11.163490 32 H 4.769737 4.230474 4.838696 5.697223 5.924836 33 H 3.245713 3.817329 6.102036 4.692697 3.888688 34 H 2.642738 4.444983 5.188068 5.972240 4.134701 35 H 6.321341 4.870065 5.694007 4.863541 6.510877 36 H 5.984486 5.798452 4.302442 6.375377 6.461757 37 H 6.875124 4.677778 5.930620 5.330789 7.535791 38 H 3.770850 5.622304 5.056939 5.623171 3.250973 39 H 4.680446 7.217184 3.372251 7.354244 4.237950 40 H 4.581449 8.524570 2.163062 9.986895 5.829561 41 H 5.641790 9.388835 2.141545 9.781171 5.299994 42 H 1.081185 6.862100 4.882236 8.273920 3.152456 43 H 7.557674 1.079924 9.796801 2.941684 8.488427 44 H 3.135883 8.551708 5.751234 8.775100 1.080506 45 H 9.163063 2.726911 11.317287 2.162002 9.694925 46 H 7.455145 4.031129 8.803367 2.146701 7.219062 47 H 10.969303 5.068132 13.169620 3.406308 11.139417 48 H 9.610508 5.890347 11.100764 3.406715 9.086439 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805502 6.152573 8.075686 7.531591 8.391772 33 H 5.792829 4.971894 6.892297 6.216218 7.073230 34 H 7.003081 6.439882 8.235481 7.761165 8.568407 35 H 6.183934 4.662528 7.124381 5.845885 6.978383 36 H 7.651112 6.349474 8.708777 7.585023 8.678867 37 H 6.461438 5.534607 7.555069 6.775350 7.690695 38 H 6.962066 5.267363 7.824882 6.357332 7.560832 39 H 8.745046 6.945566 9.631531 8.025175 9.310941 40 H 11.157815 10.230885 12.393586 11.562859 12.578091 41 H 11.162430 9.422343 12.094496 10.502131 11.793618 42 H 9.287982 8.601050 10.443948 9.836565 10.692067 43 H 2.916072 4.304258 4.246748 5.302427 5.276881 44 H 9.947229 8.448814 10.720611 9.341327 10.442526 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394492 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.800998 0.000000 33 H 8.398866 3.329122 0.000000 34 H 9.947103 2.562103 1.782536 0.000000 35 H 8.226964 3.061649 4.269704 4.699723 0.000000 36 H 9.963441 2.502370 4.748017 4.521807 1.777477 37 H 9.003294 2.488086 4.909189 4.831481 1.774751 38 H 8.741317 4.038721 2.568066 3.507124 3.450728 39 H 10.467931 4.301133 4.513792 4.670723 3.444617 40 H 13.943130 4.520732 6.127512 4.696250 6.453615 41 H 12.943827 5.785827 6.577189 6.217335 5.484609 42 H 12.001123 4.678413 3.636439 2.534646 6.707183 43 H 6.618943 5.166555 4.632218 5.206822 5.932663 44 H 11.473395 6.864979 4.778314 5.186497 7.124824 45 H 4.587346 6.825789 5.997244 7.007060 6.639364 46 H 4.600687 5.592664 4.468377 5.940035 3.822135 47 H 2.674366 8.951042 7.786962 9.075529 8.139105 48 H 2.673183 8.068025 6.701913 8.301062 6.074259 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963877 4.801260 0.000000 39 H 3.095700 4.632763 2.389815 0.000000 40 H 4.975337 6.200834 5.988334 4.955794 0.000000 41 H 4.460535 6.230186 4.724688 2.501779 4.297671 42 H 6.205170 6.991463 4.582154 5.346189 4.212558 43 H 6.842698 5.654907 6.600633 8.272142 9.365495 44 H 7.148549 8.296894 3.768015 4.598804 6.604877 45 H 7.950845 6.661173 7.482101 9.248856 11.196789 46 H 5.533403 4.945293 4.346119 5.923691 9.468917 47 H 9.689052 8.460592 8.859131 10.691130 13.301426 48 H 7.840515 7.199075 6.449867 8.003802 11.902909 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.431219 7.513360 0.000000 44 H 5.502823 4.168891 9.341069 0.000000 45 H 11.600593 9.310779 2.267022 10.392985 0.000000 46 H 8.400471 8.023047 4.774098 7.655493 4.295418 47 H 13.147627 11.271596 4.702702 11.667858 2.461243 48 H 10.446506 10.256260 6.322305 9.331044 4.959502 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617377 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6555085840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 820 243. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 -0.000002388 -0.000002039 2 9 0.000000458 -0.000002389 -0.000000153 3 9 -0.000000351 0.000001275 0.000000638 4 8 -0.000000331 0.000001292 0.000000586 5 7 -0.000000005 -0.000000986 0.000003147 6 7 0.000000048 0.000000069 -0.000001354 7 7 -0.000000607 -0.000000287 0.000003626 8 7 -0.000000353 -0.000001475 0.000005004 9 7 -0.000000540 0.000002767 -0.000001075 10 6 0.000000145 -0.000000096 0.000000402 11 6 0.000000150 -0.000000337 -0.000001551 12 6 0.000000223 -0.000001392 0.000001511 13 6 -0.000000268 0.000000333 0.000000191 14 6 -0.000000073 0.000000906 -0.000002852 15 6 0.000000498 -0.000001700 -0.000001714 16 6 0.000000242 -0.000000924 0.000000298 17 6 -0.000000411 0.000001931 0.000000709 18 6 0.000000126 -0.000000766 -0.000001745 19 6 0.000000076 -0.000000587 0.000000198 20 6 -0.000000550 0.000002235 0.000000747 21 6 0.000000569 -0.000001971 0.000004063 22 6 0.000000947 -0.000003414 -0.000001914 23 6 -0.000000164 0.000001027 0.000000514 24 6 0.000000216 -0.000000293 -0.000001544 25 6 -0.000000008 0.000000634 0.000005771 26 6 0.000000477 -0.000001108 -0.000002016 27 6 -0.000000202 0.000001384 -0.000001258 28 6 0.000000038 -0.000000356 -0.000001833 29 6 -0.000000302 0.000002027 -0.000000814 30 6 -0.000000089 0.000001352 -0.000001476 31 6 -0.000000425 0.000002052 -0.000001213 32 1 0.000000414 -0.000001419 -0.000001912 33 1 0.000000191 -0.000001429 0.000001628 34 1 0.000000462 -0.000002603 0.000000993 35 1 -0.000000254 0.000002020 -0.000002393 36 1 -0.000000111 0.000001456 -0.000002693 37 1 0.000000120 0.000000681 -0.000004044 38 1 -0.000000437 0.000001566 0.000001878 39 1 -0.000000600 0.000002906 0.000000855 40 1 0.000000334 -0.000001598 0.000000111 41 1 -0.000000780 0.000003483 0.000000996 42 1 0.000000388 -0.000003075 0.000003453 43 1 0.000000968 -0.000003779 -0.000002079 44 1 -0.000000625 0.000001023 0.000006200 45 1 0.000000614 -0.000002388 -0.000002388 46 1 -0.000000329 0.000001937 -0.000000745 47 1 0.000000345 -0.000000970 -0.000002158 48 1 -0.000000681 0.000003374 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000111 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 18 31 DE= 9.60D-11 DEPred=-7.59D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00094 0.00266 0.00386 0.00454 0.00529 Eigenvalues --- 0.00796 0.00941 0.01281 0.01472 0.01490 Eigenvalues --- 0.01560 0.01818 0.01913 0.02090 0.02102 Eigenvalues --- 0.02148 0.02152 0.02183 0.02187 0.02192 Eigenvalues --- 0.02199 0.02208 0.02214 0.02225 0.02238 Eigenvalues --- 0.02266 0.02273 0.02282 0.02305 0.02472 Eigenvalues --- 0.02497 0.02507 0.02637 0.02831 0.04050 Eigenvalues --- 0.04880 0.05091 0.05345 0.05641 0.05686 Eigenvalues --- 0.05718 0.05818 0.06716 0.06946 0.07028 Eigenvalues --- 0.07777 0.08486 0.08617 0.09214 0.12398 Eigenvalues --- 0.13873 0.14908 0.15929 0.15958 0.15974 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16008 Eigenvalues --- 0.16028 0.16045 0.16099 0.16294 0.17195 Eigenvalues --- 0.17650 0.19574 0.20198 0.20501 0.22079 Eigenvalues --- 0.22460 0.22741 0.23327 0.23856 0.24076 Eigenvalues --- 0.24303 0.24582 0.24908 0.24936 0.25000 Eigenvalues --- 0.25409 0.25720 0.25976 0.26910 0.27737 Eigenvalues --- 0.28175 0.28958 0.29736 0.30820 0.31477 Eigenvalues --- 0.32583 0.33766 0.33923 0.34173 0.34557 Eigenvalues --- 0.34563 0.34595 0.34817 0.34927 0.35175 Eigenvalues --- 0.35477 0.35497 0.35553 0.35587 0.35636 Eigenvalues --- 0.35662 0.35735 0.35897 0.36119 0.36365 Eigenvalues --- 0.37301 0.39815 0.40886 0.41952 0.42433 Eigenvalues --- 0.42764 0.43353 0.44179 0.45847 0.45983 Eigenvalues --- 0.46726 0.46812 0.47282 0.47517 0.47649 Eigenvalues --- 0.48036 0.49285 0.49622 0.50332 0.52524 Eigenvalues --- 0.52950 0.53347 0.54852 0.56674 0.60421 Eigenvalues --- 0.64826 0.65559 1.29749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.48482048D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83096 0.16904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 -0.00000 -0.00000 -0.00000 3.29672 R2 3.24140 0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55381 -0.00000 -0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 0.00000 0.00000 0.00000 0.00000 2.65967 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 -0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 -0.00000 0.00000 0.00000 2.44974 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49984 0.00000 0.00000 0.00000 0.00000 2.49984 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 -0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.779199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757947 -1.550514 2.613068 2 9 0 -3.555528 -0.924582 1.740339 3 9 0 -6.938714 -0.986778 -1.491414 4 8 0 -0.783476 0.306988 -1.221694 5 7 0 -2.204003 2.004668 0.784594 6 7 0 1.569258 -1.036869 0.238639 7 7 0 -1.994843 2.742648 -0.325179 8 7 0 -3.829986 3.466254 0.764829 9 7 0 8.696980 0.780092 -1.731272 10 6 0 -1.506693 -0.179422 -0.116597 11 6 0 -0.867539 -1.537761 0.291066 12 6 0 -1.387922 0.834102 1.047070 13 6 0 -2.976266 -0.397491 -0.489797 14 6 0 -0.783513 -2.491099 -0.903633 15 6 0 0.498783 -1.349403 0.899637 16 6 0 -3.934643 -0.764490 0.453102 17 6 0 -3.420263 -0.237416 -1.803051 18 6 0 2.669185 -0.932588 1.066588 19 6 0 -5.270054 -0.968622 0.152800 20 6 0 -4.752010 -0.433221 -2.158164 21 6 0 -3.306865 2.438546 1.412988 22 6 0 2.416319 -1.173630 2.389619 23 6 0 -5.651790 -0.795557 -1.169019 24 6 0 3.973981 -0.574159 0.479385 25 6 0 -2.993700 3.608033 -0.292520 26 6 0 5.158145 -0.666334 1.223092 27 6 0 4.034403 -0.132122 -0.848533 28 6 0 6.375421 -0.316883 0.660540 29 6 0 5.247229 0.218339 -1.422471 30 6 0 6.421095 0.127627 -0.666475 31 6 0 7.681767 0.489025 -1.256194 32 1 0 -1.519411 -1.969325 1.057774 33 1 0 -0.343622 1.144375 1.132040 34 1 0 -1.719055 0.407361 1.993683 35 1 0 -0.125269 -2.073263 -1.666058 36 1 0 -1.773600 -2.651034 -1.336495 37 1 0 -0.383514 -3.455309 -0.583008 38 1 0 -1.026649 1.241811 -1.341613 39 1 0 -2.695053 0.039581 -2.559102 40 1 0 -5.980304 -1.249236 0.920262 41 1 0 -5.093557 -0.309973 -3.178695 42 1 0 -3.674940 1.985477 2.323049 43 1 0 3.095628 -1.143303 3.228579 44 1 0 -3.115238 4.364813 -1.054102 45 1 0 5.135391 -1.024768 2.246397 46 1 0 3.117570 -0.064963 -1.422090 47 1 0 7.289603 -0.391412 1.238455 48 1 0 5.290913 0.562598 -2.449638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445167 0.000000 3 F 8.740890 4.679107 0.000000 4 O 4.531192 4.239655 6.295517 0.000000 5 N 4.975518 3.364606 6.045366 2.987509 0.000000 6 N 2.561244 5.341455 8.682234 3.077967 4.877142 7 N 5.885778 4.488951 6.301633 2.864192 1.349058 8 N 7.045075 4.506261 5.880843 4.817516 2.186423 9 N 9.345226 12.848421 15.737035 9.505921 11.254359 10 C 3.802573 2.863774 5.661166 1.407436 2.463460 11 C 2.834442 3.114749 6.351376 2.387176 3.818181 12 C 3.569803 2.876127 6.369521 2.406345 1.450898 13 C 4.990148 2.363657 4.129345 2.416670 2.826806 14 C 3.953224 4.138675 6.363566 2.816106 5.007976 15 C 1.744551 4.162293 7.820804 2.981252 4.309069 16 C 5.225293 1.351420 3.585387 3.725971 3.282261 17 C 6.219628 3.611939 3.610838 2.754451 3.633475 18 C 2.535008 6.261075 9.942738 4.323615 5.696925 19 C 6.536689 2.337053 2.342690 4.862694 4.317439 20 C 7.373779 4.107472 2.352160 4.144170 4.592980 21 C 5.820265 3.388159 5.775701 4.225232 1.341429 22 C 1.715275 6.012199 10.129855 5.047028 5.833100 23 C 7.480566 3.588220 1.340402 4.991879 4.852329 24 C 3.981048 7.642401 11.096901 5.128692 6.701566 25 C 7.009130 4.999277 6.173554 4.079872 2.086762 26 C 4.698463 8.732831 12.401824 6.498246 7.843963 27 C 4.972895 8.058369 11.025109 4.852219 6.793430 28 C 6.073733 10.007947 13.503550 7.428447 8.888842 29 C 6.290315 9.423277 12.245581 6.034697 7.973893 30 C 6.755946 10.316632 13.431565 7.228159 8.945458 31 C 8.189639 11.715558 14.696659 8.467270 10.207372 32 H 2.789391 2.388128 6.068987 3.304417 4.041771 33 H 3.266393 3.868714 7.410773 2.536681 2.078903 34 H 3.217522 2.282737 6.429180 3.350228 2.061179 35 H 4.400484 4.968871 6.901737 2.509240 5.191950 36 H 4.818601 3.952570 5.428826 3.121445 5.134182 37 H 3.891796 4.675916 7.063250 3.837026 5.915730 38 H 5.159589 4.537280 6.319934 0.973349 2.547326 39 H 6.418953 4.489456 4.494666 2.348254 3.909348 40 H 6.954163 2.580206 2.608374 5.832395 4.986656 41 H 8.326077 5.190392 2.590287 4.773604 5.423536 42 H 5.677837 2.970228 5.834093 4.872689 2.128583 43 H 2.451413 6.819133 11.090124 6.079122 6.630903 44 H 7.964973 5.998371 6.591641 4.683070 3.127529 45 H 4.424124 8.706216 12.639489 6.988148 8.073479 46 H 4.904812 7.434389 10.098683 3.923859 6.121435 47 H 6.774630 10.869821 14.500057 8.468453 9.801824 48 H 7.116461 9.900865 12.364567 6.202530 8.289366 6 7 8 9 10 6 N 0.000000 7 N 5.225463 0.000000 8 N 7.050307 2.253768 0.000000 9 N 7.614874 10.961013 13.052619 0.000000 10 C 3.212925 2.969897 4.411979 10.375104 0.000000 11 C 2.488297 4.469058 5.834442 10.047005 1.555568 12 C 3.591519 2.427750 3.601605 10.460753 1.547727 13 C 4.647711 3.294050 4.151078 11.797993 1.531822 14 C 2.992507 5.403151 6.896000 10.063072 2.546815 15 C 1.296346 4.946031 6.476648 8.869434 2.534466 16 C 5.514809 4.082715 4.243504 12.911821 2.561602 17 C 5.450041 3.618938 4.525379 12.160101 2.551322 18 C 1.380657 6.098978 7.853668 6.862623 4.405127 19 C 6.840191 4.972826 4.702818 14.201611 3.854646 20 C 6.787303 4.587804 4.959830 13.510354 3.842458 21 C 6.101982 2.198886 1.322857 12.519150 3.526188 22 C 2.315800 6.493513 7.948886 7.761796 4.760209 23 C 7.360928 5.157928 5.022127 14.445968 4.320768 24 C 2.460640 6.875710 8.792515 5.387738 5.527096 25 C 6.532827 1.321995 1.355530 12.113598 4.072708 26 C 3.739860 8.073633 9.903272 4.831539 6.815564 27 C 2.842086 6.700001 8.797720 4.832285 5.589429 28 C 4.878072 8.966253 10.884546 3.509096 7.921525 29 C 4.226381 7.747503 9.885801 3.508804 6.890499 30 C 5.071056 8.819459 10.875649 2.595988 7.952765 31 C 6.475002 9.979098 12.061049 1.158048 9.282958 32 H 3.328713 4.933689 5.913552 10.941330 2.140809 33 H 3.035639 2.721120 4.204842 9.490192 2.159691 34 H 3.997372 3.302536 3.914453 11.068333 2.200612 35 H 2.751982 5.337252 7.093686 9.272430 2.809946 36 H 4.032527 5.492132 6.787157 11.025493 2.769161 37 H 3.215163 6.409176 7.848749 10.085261 3.494354 38 H 3.798461 2.055007 4.152583 9.742380 1.936752 39 H 5.212528 3.575931 4.907003 11.446051 2.725067 40 H 7.583244 5.776690 5.184966 15.052290 4.715164 41 H 7.523274 5.202219 5.604273 13.909068 4.717953 42 H 6.401638 3.226320 2.155177 13.074972 3.916626 43 H 3.358702 7.324118 8.676532 7.724941 5.770670 44 H 7.265938 2.101912 2.150995 12.362737 4.910845 45 H 4.092498 8.464435 10.136188 5.635981 7.100397 46 H 2.469796 5.934869 8.094482 5.651506 4.806373 47 H 5.842824 9.923116 11.779269 3.488898 8.902580 48 H 4.861670 7.896087 10.097268 3.487785 7.225034 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521248 2.530142 0.000000 14 C 1.530758 3.902245 3.059840 0.000000 15 C 1.507538 2.889479 3.861687 2.489886 0.000000 16 C 3.167227 3.064977 1.393640 3.840772 4.494082 17 C 3.548609 3.660841 1.395491 3.583363 4.888758 18 C 3.670979 4.425121 5.880457 4.269877 2.216361 19 C 4.441303 4.372697 2.449609 4.854177 5.829428 20 C 4.723118 4.816297 2.436799 4.643024 6.144945 21 C 4.797920 2.527939 3.431180 6.002952 5.393982 22 C 3.914107 4.506182 6.162256 4.777044 2.434725 23 C 5.056853 5.074190 2.788947 5.161919 6.512727 24 C 4.940071 5.572743 7.019719 5.312357 3.585333 25 C 5.598243 3.473862 4.010417 6.515965 6.180198 26 C 6.159296 6.718132 8.317146 6.569325 4.720261 27 C 5.225280 5.824819 7.024856 5.364711 4.127770 28 C 7.354422 7.857714 9.422517 7.643572 5.971444 29 C 6.588663 7.106548 8.299096 6.631749 5.513414 30 C 7.537546 8.025964 9.413680 7.669442 6.301437 31 C 8.921464 9.363940 10.722264 8.981448 7.721573 32 H 1.095000 2.806529 2.643495 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189766 2.642458 34 H 2.721668 1.089877 2.897591 4.203659 3.033473 35 H 2.160570 4.172305 3.509983 1.090488 2.737920 36 H 2.170087 4.239847 2.691051 1.092346 3.443581 37 H 2.162239 4.697344 4.010150 1.092017 2.722411 38 H 3.227534 2.450010 2.685872 3.766372 3.750270 39 H 3.735141 3.917184 2.133574 3.577556 4.908435 40 H 5.159408 5.044437 3.426073 5.645835 6.479893 41 H 5.604100 5.735654 3.423559 5.339448 6.999105 42 H 4.942030 2.860811 3.752171 6.229893 5.528788 43 H 4.948866 5.363892 7.158942 5.825759 3.494289 44 H 6.457709 4.456957 4.797634 7.243142 7.037791 45 H 6.334165 6.888207 8.583660 6.863398 4.839141 46 H 4.580954 5.215796 6.173701 4.623136 3.728036 47 H 8.291600 8.765726 10.410329 8.612341 6.866425 48 H 7.060418 7.543707 8.550380 6.972363 6.151252 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634393 6.767531 0.000000 19 C 1.383898 2.789576 7.991734 0.000000 20 C 2.756182 1.392118 8.106943 2.428081 0.000000 21 C 3.402194 4.185277 6.870059 4.129283 4.805061 22 C 6.652233 7.247114 1.368376 8.007853 8.521470 23 C 2.362379 2.386048 8.617153 1.386679 1.385388 24 C 7.910957 7.745822 1.475049 9.258209 9.116986 25 C 4.534345 4.153449 7.384625 5.130874 4.785814 26 C 9.125860 9.106624 2.508048 10.487337 10.473700 27 C 8.099373 7.516266 2.484402 9.395495 8.888579 28 C 10.321860 10.101041 3.778909 11.674744 11.479475 29 C 9.422871 8.687806 3.763822 10.700635 10.047415 30 C 10.454217 9.913496 4.266661 11.770979 11.286184 31 C 11.808217 11.139204 5.704584 13.109526 12.500516 32 H 2.765972 3.846696 4.315001 3.985939 4.811607 33 H 4.123124 4.470998 3.659927 5.449165 5.722598 34 H 2.942015 4.210111 4.680985 4.229866 5.209915 35 H 4.551379 3.774399 4.071544 5.567520 4.933420 36 H 3.381096 2.958838 5.335372 4.156163 3.803256 37 H 4.574336 4.589683 4.290018 5.532024 5.540567 38 H 3.962660 2.851391 4.917990 5.012561 4.165429 39 H 3.355069 1.083638 6.547197 3.873179 2.148340 40 H 2.153589 3.872211 8.656520 1.082680 3.413398 41 H 3.839221 2.167389 8.869625 3.400563 1.083203 42 H 3.335636 4.693700 7.095190 3.997633 5.204944 43 H 7.567792 8.282196 2.213699 8.914907 9.544979 44 H 5.408589 4.672738 8.125228 5.877531 5.188362 45 H 9.249279 9.498272 2.735438 10.614122 10.840238 46 H 7.330716 6.551194 2.673450 8.581906 7.912503 47 H 11.257871 11.134438 4.655177 12.619699 12.511563 48 H 9.762066 8.771698 4.633884 10.984140 10.096381 21 22 23 24 25 21 C 0.000000 22 C 6.837869 0.000000 23 C 4.756559 8.826166 0.000000 24 C 7.934653 2.536665 9.768403 0.000000 25 C 2.091538 7.702368 5.217786 8.163035 0.000000 26 C 9.018466 3.022540 11.072199 1.401372 9.328445 27 C 8.100434 3.766771 9.714175 1.400862 7.980736 28 C 10.094812 4.404341 12.174983 2.421967 10.202633 29 C 9.281253 4.948096 10.949010 2.422038 8.982189 30 C 10.212626 5.203000 12.118555 2.791750 10.044473 31 C 11.474981 6.616745 13.395577 4.229690 11.163444 32 H 4.769748 4.230474 4.838687 5.697225 5.924842 33 H 3.245707 3.817319 6.102036 4.692655 3.888688 34 H 2.642737 4.444954 5.188072 5.972197 4.134700 35 H 6.321352 4.870064 5.694033 4.863547 6.510885 36 H 5.984511 5.798453 4.302464 6.375383 6.461768 37 H 6.875137 4.677780 5.930634 5.330803 7.535798 38 H 3.770860 5.622318 5.056934 5.623173 3.250984 39 H 4.680475 7.217191 3.372251 7.354257 4.237975 40 H 4.581461 8.524552 2.163062 9.986885 5.829554 41 H 5.641824 9.388837 2.141545 9.781185 5.300016 42 H 1.081185 6.862057 4.882276 8.273864 3.152456 43 H 7.557640 1.079924 9.796791 2.941683 8.488419 44 H 3.135883 8.551706 5.751236 8.775081 1.080506 45 H 9.163012 2.726908 11.317282 2.162002 9.694899 46 H 7.455105 4.031131 8.803379 2.146701 7.219034 47 H 10.969241 5.068130 13.169621 3.406308 11.139379 48 H 9.610455 5.890347 11.100779 3.406715 9.086399 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805503 6.152574 8.075687 7.531593 8.391774 33 H 5.792789 4.971843 6.892252 6.216163 7.073177 34 H 7.003036 6.439838 8.235432 7.761117 8.568357 35 H 6.183939 4.662537 7.124388 5.845897 6.978393 36 H 7.651118 6.349482 8.708786 7.585033 8.678877 37 H 6.461452 5.534625 7.555086 6.775371 7.690715 38 H 6.962069 5.267359 7.824882 6.357324 7.560827 39 H 8.745058 6.945582 9.631545 8.025193 9.310959 40 H 11.157801 10.230881 12.393574 11.562857 12.578083 41 H 11.162443 9.422364 12.094513 10.502157 11.793641 42 H 9.287918 8.600997 10.443877 9.836503 10.691997 43 H 2.916068 4.304257 4.246745 5.302426 5.276878 44 H 9.947207 8.448790 10.720582 9.341295 10.442493 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156958 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398811 3.329132 0.000000 34 H 9.947051 2.562112 1.782536 0.000000 35 H 8.226976 3.061649 4.269687 4.699718 0.000000 36 H 9.963452 2.502371 4.748013 4.521817 1.777477 37 H 9.003317 2.488086 4.909182 4.831482 1.774751 38 H 8.741310 4.038720 2.568068 3.507125 3.450719 39 H 10.467950 4.301120 4.513793 4.670726 3.444623 40 H 13.943123 4.520731 6.127512 4.696252 6.453642 41 H 12.943853 5.785814 6.577191 6.217340 5.484628 42 H 12.001048 4.678428 3.636432 2.534644 6.707198 43 H 6.618939 5.166555 4.632212 5.206794 5.932662 44 H 11.473356 6.864983 4.778315 5.186497 7.124831 45 H 4.587346 6.825789 5.997213 7.007017 6.639367 46 H 4.600687 5.592666 4.468325 5.939994 3.822146 47 H 2.674367 8.951043 7.786918 9.075479 8.139112 48 H 2.673183 8.068028 6.701855 8.301015 6.074272 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963862 4.801254 0.000000 39 H 3.095683 4.632755 2.389814 0.000000 40 H 4.975374 6.200857 5.988329 4.955794 0.000000 41 H 4.460537 6.230188 4.724685 2.501780 4.297672 42 H 6.205207 6.991481 4.582165 5.346222 4.212586 43 H 6.842699 5.654909 6.600650 8.272150 9.365473 44 H 7.148555 8.296900 3.768025 4.598827 6.604866 45 H 7.950849 6.661184 7.482107 9.248866 11.196771 46 H 5.533411 4.945310 4.346112 5.923708 9.468919 47 H 9.689061 8.460609 8.859132 10.691144 13.301411 48 H 7.840526 7.199097 6.449855 8.003823 11.902911 41 42 43 44 45 41 H 0.000000 42 H 6.127867 0.000000 43 H 10.431220 7.513311 0.000000 44 H 5.502841 4.168891 9.341068 0.000000 45 H 11.600601 9.310714 2.267017 10.392967 0.000000 46 H 8.400495 8.023002 4.774099 7.655471 4.295418 47 H 13.147643 11.271520 4.702697 11.667828 2.461243 48 H 10.446536 10.256201 6.322304 9.331009 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617379 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6561482976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000002 0.000003 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3192 2901. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1623 869. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000000925 -0.000003740 -0.000002062 2 9 0.000000566 -0.000002451 -0.000000147 3 9 -0.000000368 0.000001271 0.000000601 4 8 -0.000000283 0.000001544 0.000000619 5 7 -0.000000187 -0.000001299 0.000003043 6 7 0.000000195 -0.000000383 -0.000001590 7 7 0.000000012 0.000000648 0.000004126 8 7 0.000000197 -0.000001152 0.000005472 9 7 -0.000000564 0.000002691 -0.000001081 10 6 -0.000000099 0.000000063 0.000000252 11 6 0.000000256 -0.000000402 -0.000001501 12 6 0.000000256 -0.000001438 0.000001373 13 6 -0.000000066 0.000000335 0.000000420 14 6 -0.000000008 0.000001060 -0.000002650 15 6 0.000000223 -0.000000604 -0.000001645 16 6 0.000000214 -0.000000816 0.000000142 17 6 -0.000000435 0.000001923 0.000000653 18 6 0.000000513 -0.000001392 -0.000001651 19 6 -0.000000033 -0.000000610 0.000000100 20 6 -0.000000545 0.000002244 0.000000733 21 6 0.000000043 -0.000001953 0.000003873 22 6 0.000000509 -0.000002239 -0.000001914 23 6 -0.000000101 0.000000959 0.000000729 24 6 0.000000126 -0.000000346 -0.000001630 25 6 -0.000000593 -0.000000311 0.000004959 26 6 0.000000301 -0.000001093 -0.000002054 27 6 -0.000000207 0.000001287 -0.000000920 28 6 0.000000179 -0.000000324 -0.000001969 29 6 -0.000000369 0.000002133 -0.000000949 30 6 -0.000000224 0.000001210 -0.000001230 31 6 -0.000000205 0.000002184 -0.000001306 32 1 0.000000386 -0.000001461 -0.000001854 33 1 0.000000233 -0.000001436 0.000001613 34 1 0.000000424 -0.000002613 0.000001051 35 1 -0.000000280 0.000001989 -0.000002388 36 1 -0.000000185 0.000001495 -0.000002717 37 1 0.000000089 0.000000631 -0.000004022 38 1 -0.000000428 0.000001552 0.000001910 39 1 -0.000000671 0.000002917 0.000000826 40 1 0.000000355 -0.000001601 0.000000074 41 1 -0.000000760 0.000003485 0.000001007 42 1 0.000000392 -0.000003197 0.000003448 43 1 0.000000851 -0.000003705 -0.000002081 44 1 -0.000000592 0.000001035 0.000006253 45 1 0.000000648 -0.000002403 -0.000002404 46 1 -0.000000369 0.000001948 -0.000000786 47 1 0.000000332 -0.000000998 -0.000002190 48 1 -0.000000653 0.000003361 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000077 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 18 32 DE= -8.28D-11 DEPred=-3.78D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00100 0.00259 0.00294 0.00447 0.00582 Eigenvalues --- 0.00772 0.00945 0.01274 0.01465 0.01492 Eigenvalues --- 0.01565 0.01818 0.01907 0.02090 0.02102 Eigenvalues --- 0.02148 0.02153 0.02183 0.02187 0.02190 Eigenvalues --- 0.02199 0.02209 0.02214 0.02221 0.02238 Eigenvalues --- 0.02265 0.02273 0.02282 0.02306 0.02458 Eigenvalues --- 0.02501 0.02519 0.02824 0.02850 0.04052 Eigenvalues --- 0.04894 0.05118 0.05346 0.05641 0.05699 Eigenvalues --- 0.05721 0.05825 0.06727 0.07006 0.07158 Eigenvalues --- 0.07774 0.08445 0.08704 0.09231 0.12405 Eigenvalues --- 0.14423 0.15066 0.15893 0.15946 0.15974 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16027 0.16049 0.16101 0.16298 0.17211 Eigenvalues --- 0.17546 0.19525 0.20395 0.21185 0.22082 Eigenvalues --- 0.22506 0.22739 0.23331 0.23834 0.24082 Eigenvalues --- 0.24283 0.24498 0.24913 0.24953 0.25000 Eigenvalues --- 0.25376 0.25757 0.25967 0.26869 0.27709 Eigenvalues --- 0.28413 0.29011 0.29824 0.30865 0.31566 Eigenvalues --- 0.32678 0.33893 0.33961 0.34179 0.34565 Eigenvalues --- 0.34570 0.34598 0.34863 0.34928 0.35154 Eigenvalues --- 0.35477 0.35497 0.35559 0.35571 0.35639 Eigenvalues --- 0.35679 0.35729 0.35899 0.36121 0.36365 Eigenvalues --- 0.37250 0.39862 0.40745 0.41943 0.42532 Eigenvalues --- 0.42988 0.43459 0.44274 0.45854 0.45958 Eigenvalues --- 0.46724 0.46825 0.47232 0.47532 0.47650 Eigenvalues --- 0.48037 0.49276 0.49515 0.50292 0.52554 Eigenvalues --- 0.52949 0.53297 0.54838 0.56683 0.60487 Eigenvalues --- 0.64549 0.65531 1.29691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.29843183D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00184609D-03 Quartic linear search produced a step of -0.09894. Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 0.00000 -0.00000 -0.00000 3.29672 R2 3.24140 -0.00000 -0.00000 0.00000 0.00000 3.24140 R3 2.55381 0.00000 0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 -0.00000 0.00000 0.00000 2.65967 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 0.00000 0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 -0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49984 -0.00000 -0.00000 0.00000 0.00000 2.49984 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 -0.00000 -0.00000 0.00000 0.00000 2.64821 R41 2.64725 -0.00000 -0.00000 0.00000 -0.00000 2.64725 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64605 -0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71731 0.00000 0.00000 -0.00000 -0.00000 2.71731 A1 1.56115 -0.00000 -0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A3 2.09781 -0.00000 -0.00000 0.00000 0.00000 2.09781 A4 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26352 0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94882 0.00000 0.00000 0.00000 0.00000 1.94882 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92104 -0.00000 -0.00000 -0.00000 -0.00000 1.92104 A19 1.91102 0.00000 -0.00000 -0.00000 -0.00000 1.91102 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A23 1.87772 0.00000 0.00000 -0.00000 -0.00000 1.87772 A24 1.89414 0.00000 0.00000 0.00000 0.00000 1.89414 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91134 -0.00000 0.00000 -0.00000 -0.00000 1.91134 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A29 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91790 0.00000 0.00000 -0.00000 -0.00000 1.91790 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A33 1.90304 -0.00000 -0.00000 0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11381 0.00000 0.00000 0.00000 0.00000 2.11381 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 A44 2.09231 -0.00000 -0.00000 0.00000 0.00000 2.09231 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07641 -0.00000 -0.00000 -0.00000 -0.00000 2.07641 A47 2.20330 0.00000 0.00000 0.00000 0.00000 2.20330 A48 2.04214 -0.00000 -0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12640 0.00000 0.00000 0.00000 0.00000 2.12640 A51 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 A52 2.12464 -0.00000 -0.00000 0.00000 0.00000 2.12464 A53 2.09168 0.00000 0.00000 0.00000 0.00000 2.09168 A54 1.92503 -0.00000 -0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 -0.00000 0.00000 0.00000 2.13964 A56 2.21849 0.00000 0.00000 -0.00000 -0.00000 2.21849 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 -0.00000 -0.00000 -0.00000 2.10963 A59 2.25227 0.00000 0.00000 0.00000 0.00000 2.25227 A60 2.06664 0.00000 0.00000 -0.00000 0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 -0.00000 -0.00000 2.08191 A62 2.13464 0.00000 -0.00000 0.00000 0.00000 2.13464 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08540 -0.00000 -0.00000 0.00000 0.00000 2.08540 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 -0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07695 -0.00000 -0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07697 0.00000 -0.00000 0.00000 0.00000 2.07697 A74 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10249 -0.00000 -0.00000 -0.00000 -0.00000 2.10249 A77 2.09385 -0.00000 0.00000 0.00000 0.00000 2.09385 A78 2.08717 -0.00000 -0.00000 0.00000 0.00000 2.08717 A79 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09286 -0.00000 -0.00000 0.00000 0.00000 2.09286 A81 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 -0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 0.00000 0.00000 3.14173 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00621 0.00000 0.00000 0.00000 0.00001 0.00622 D2 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D3 -0.00612 -0.00000 -0.00000 -0.00000 -0.00001 -0.00612 D4 3.12662 -0.00000 -0.00000 0.00000 0.00000 3.12662 D5 -2.90024 -0.00000 0.00000 -0.00000 -0.00000 -2.90024 D6 -0.82137 0.00000 0.00000 -0.00000 -0.00000 -0.82137 D7 1.30070 0.00000 0.00000 -0.00000 -0.00000 1.30069 D8 3.02896 -0.00000 -0.00000 0.00001 0.00001 3.02897 D9 0.01401 -0.00000 -0.00000 -0.00000 -0.00000 0.01401 D10 -1.01986 -0.00000 -0.00000 0.00001 0.00001 -1.01986 D11 1.05750 -0.00000 -0.00000 0.00001 0.00001 1.05751 D12 3.12684 -0.00000 -0.00000 0.00001 0.00001 3.12685 D13 1.96650 -0.00000 -0.00000 0.00002 0.00002 1.96652 D14 -2.23932 -0.00000 -0.00000 0.00003 0.00002 -2.23930 D15 -0.16998 0.00000 -0.00000 0.00003 0.00002 -0.16996 D16 -0.01983 0.00000 -0.00000 0.00000 0.00000 -0.01983 D17 3.12896 0.00000 0.00000 -0.00000 -0.00000 3.12896 D18 -3.01907 0.00000 0.00000 -0.00001 -0.00001 -3.01908 D19 0.12971 0.00000 0.00000 -0.00002 -0.00001 0.12970 D20 -0.00439 -0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D21 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 D22 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D23 -3.13489 -0.00000 -0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13231 -0.00000 -0.00000 0.00000 0.00000 3.13231 D26 0.01600 0.00000 0.00000 -0.00000 0.00000 0.01600 D27 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92893 -0.00000 -0.00000 0.00001 0.00001 -0.92892 D31 1.22443 -0.00000 -0.00000 0.00001 0.00001 1.22444 D32 -3.00925 -0.00000 -0.00000 0.00001 0.00001 -3.00924 D33 -2.99502 -0.00000 -0.00000 0.00001 0.00001 -2.99501 D34 -0.84166 -0.00000 -0.00000 0.00001 0.00001 -0.84165 D35 1.20785 -0.00000 -0.00000 0.00001 0.00001 1.20786 D36 1.16501 -0.00000 -0.00000 0.00001 0.00001 1.16502 D37 -2.96482 -0.00000 -0.00000 0.00001 0.00001 -2.96481 D38 -0.91531 0.00000 -0.00000 0.00001 0.00001 -0.91530 D39 1.29052 -0.00000 -0.00000 0.00000 -0.00000 1.29052 D40 -0.78990 -0.00000 -0.00000 -0.00000 -0.00000 -0.78990 D41 -2.90118 -0.00000 -0.00000 -0.00000 -0.00000 -2.90118 D42 -2.94491 0.00000 -0.00000 0.00000 0.00000 -2.94491 D43 1.25785 0.00000 -0.00000 0.00000 0.00000 1.25785 D44 -0.85343 0.00000 -0.00000 0.00000 -0.00000 -0.85343 D45 -0.83210 -0.00000 -0.00000 0.00000 -0.00000 -0.83210 D46 -2.91253 -0.00000 -0.00000 -0.00000 -0.00000 -2.91253 D47 1.25938 -0.00000 -0.00000 -0.00000 -0.00000 1.25937 D48 -3.04270 0.00000 -0.00000 0.00000 0.00000 -3.04270 D49 0.10012 0.00000 -0.00000 0.00000 0.00000 0.10013 D50 1.18216 -0.00000 -0.00000 0.00000 0.00000 1.18216 D51 -1.95820 -0.00000 -0.00000 0.00000 0.00000 -1.95820 D52 -0.93665 -0.00000 -0.00000 0.00000 0.00000 -0.93665 D53 2.20617 -0.00000 -0.00000 0.00000 0.00000 2.20617 D54 1.10608 0.00000 -0.00000 0.00001 0.00001 1.10609 D55 -0.99507 0.00000 -0.00000 0.00001 0.00001 -0.99506 D56 -3.08738 0.00000 -0.00000 0.00001 0.00001 -3.08737 D57 -1.06308 -0.00000 -0.00000 0.00001 0.00001 -1.06307 D58 3.11896 -0.00000 -0.00000 0.00001 0.00001 3.11896 D59 1.02665 -0.00000 -0.00000 0.00001 0.00001 1.02665 D60 -3.12890 -0.00000 -0.00000 0.00001 0.00001 -3.12889 D61 1.05314 -0.00000 -0.00000 0.00001 0.00001 1.05314 D62 -1.03917 0.00000 -0.00000 0.00001 0.00001 -1.03917 D63 1.86191 0.00000 0.00000 0.00000 0.00000 1.86191 D64 -1.28303 -0.00000 -0.00000 0.00000 0.00000 -1.28303 D65 -2.25662 0.00000 0.00000 0.00000 0.00000 -2.25661 D66 0.88163 -0.00000 -0.00000 0.00000 0.00000 0.88163 D67 -0.17298 0.00000 0.00000 0.00000 0.00000 -0.17298 D68 2.96526 -0.00000 -0.00000 0.00000 0.00000 2.96526 D69 0.00760 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D70 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D71 -3.13517 -0.00000 0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D74 0.00767 -0.00000 0.00000 -0.00000 -0.00000 0.00766 D75 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00005 D76 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13595 0.00000 -0.00000 0.00000 0.00000 3.13596 D78 -0.00402 0.00000 -0.00000 0.00000 0.00000 -0.00401 D79 0.00300 -0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 -0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00001 0.00516 D86 -3.12665 0.00000 0.00000 -0.00000 -0.00000 -3.12665 D87 3.13890 0.00000 0.00000 0.00001 0.00001 3.13890 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95717 0.00000 0.00000 -0.00002 -0.00002 -2.95719 D90 0.18449 -0.00000 0.00000 -0.00002 -0.00002 0.18447 D91 0.19257 0.00000 0.00000 -0.00002 -0.00002 0.19255 D92 -2.94896 -0.00000 0.00000 -0.00002 -0.00002 -2.94898 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D95 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D96 3.13855 0.00000 -0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D99 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02107 -0.00000 -0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 -0.00000 -0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 0.00000 -0.00000 -0.00000 -3.12060 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00633 D108 3.13814 -0.00000 -0.00000 0.00000 0.00000 3.13814 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12438 -0.00000 -0.00000 0.00000 0.00000 3.12438 D112 -0.01067 -0.00000 -0.00000 0.00000 0.00000 -0.01066 D113 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13411 -0.00000 -0.00000 0.00000 0.00000 3.13411 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 -0.00000 -0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.270815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757941 -1.550534 2.613056 2 9 0 -3.555515 -0.924581 1.740342 3 9 0 -6.938724 -0.986782 -1.491388 4 8 0 -0.783484 0.306989 -1.221711 5 7 0 -2.204000 2.004667 0.784586 6 7 0 1.569258 -1.036866 0.238633 7 7 0 -1.994853 2.742642 -0.325192 8 7 0 -3.829970 3.466267 0.764846 9 7 0 8.696986 0.780093 -1.731254 10 6 0 -1.506694 -0.179421 -0.116609 11 6 0 -0.867539 -1.537762 0.291050 12 6 0 -1.387916 0.834102 1.047058 13 6 0 -2.976270 -0.397491 -0.489798 14 6 0 -0.783508 -2.491093 -0.903654 15 6 0 0.498781 -1.349407 0.899626 16 6 0 -3.934640 -0.764489 0.453108 17 6 0 -3.420276 -0.237420 -1.803050 18 6 0 2.669182 -0.932590 1.066586 19 6 0 -5.270052 -0.968623 0.152815 20 6 0 -4.752024 -0.433225 -2.158153 21 6 0 -3.306844 2.438557 1.413000 22 6 0 2.416312 -1.173639 2.389615 23 6 0 -5.651797 -0.795559 -1.169001 24 6 0 3.973979 -0.574158 0.479389 25 6 0 -2.993703 3.608034 -0.292520 26 6 0 5.158140 -0.666315 1.223105 27 6 0 4.034409 -0.132138 -0.848535 28 6 0 6.375417 -0.316863 0.660557 29 6 0 5.247236 0.218322 -1.422469 30 6 0 6.421098 0.127628 -0.666464 31 6 0 7.681772 0.489027 -1.256179 32 1 0 -1.519413 -1.969331 1.057753 33 1 0 -0.343616 1.144375 1.132023 34 1 0 -1.719044 0.407359 1.993671 35 1 0 -0.125256 -2.073256 -1.666072 36 1 0 -1.773593 -2.651019 -1.336525 37 1 0 -0.383517 -3.455307 -0.583031 38 1 0 -1.026661 1.241811 -1.341629 39 1 0 -2.695071 0.039577 -2.559106 40 1 0 -5.980297 -1.249235 0.920282 41 1 0 -5.093579 -0.309979 -3.178683 42 1 0 -3.674908 1.985495 2.323069 43 1 0 3.095618 -1.143318 3.228578 44 1 0 -3.115250 4.364812 -1.054102 45 1 0 5.135381 -1.024733 2.246415 46 1 0 3.117580 -0.064994 -1.422099 47 1 0 7.289595 -0.391378 1.238480 48 1 0 5.290925 0.562567 -2.449641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445150 0.000000 3 F 8.740877 4.679107 0.000000 4 O 4.531205 4.239655 6.295518 0.000000 5 N 4.975525 3.364604 6.045365 2.987508 0.000000 6 N 2.561244 5.341445 8.682237 3.077978 4.877137 7 N 5.885792 4.488945 6.301625 2.864187 1.349058 8 N 7.045076 4.506270 5.880866 4.817523 2.186423 9 N 9.345227 12.848411 15.737052 9.505933 11.254355 10 C 3.802577 2.863774 5.661166 1.407436 2.463459 11 C 2.834442 3.114748 6.351374 2.387177 3.818181 12 C 3.569810 2.876125 6.369521 2.406345 1.450898 13 C 4.990144 2.363657 4.129345 2.416671 2.826804 14 C 3.953222 4.138683 6.363574 2.816100 5.007974 15 C 1.744551 4.162283 7.820801 2.981261 4.309068 16 C 5.225281 1.351420 3.585387 3.725972 3.282258 17 C 6.219627 3.611939 3.610838 2.754452 3.633475 18 C 2.535008 6.261060 9.942738 4.323628 5.696920 19 C 6.536675 2.337054 2.342690 4.862695 4.317437 20 C 7.373773 4.107472 2.352160 4.144171 4.592980 21 C 5.820263 3.388169 5.775722 4.225238 1.341429 22 C 1.715275 6.012180 10.129847 5.047041 5.833097 23 C 7.480554 3.588220 1.340403 4.991880 4.852327 24 C 3.981048 7.642388 11.096906 5.128705 6.701560 25 C 7.009139 4.999276 6.173557 4.079873 2.086762 26 C 4.698462 8.732813 12.401826 6.498256 7.843949 27 C 4.972896 8.058362 11.025122 4.852235 6.793435 28 C 6.073733 10.007931 13.503556 7.428458 8.888829 29 C 6.290316 9.423271 12.245597 6.034712 7.973897 30 C 6.755947 10.316621 13.431577 7.228172 8.945453 31 C 8.189640 11.715547 14.696674 8.467283 10.207368 32 H 2.789391 2.388125 6.068975 3.304417 4.041774 33 H 3.266408 3.868712 7.410774 2.536684 2.078904 34 H 3.217521 2.282732 6.429177 3.350228 2.061179 35 H 4.400478 4.968881 6.901759 2.509239 5.191950 36 H 4.818601 3.952587 5.428835 3.121427 5.134177 37 H 3.891794 4.675918 7.063248 3.837024 5.915729 38 H 5.159605 4.537279 6.319932 0.973349 2.547325 39 H 6.418957 4.489456 4.494667 2.348255 3.909348 40 H 6.954144 2.580206 2.608374 5.832395 4.986653 41 H 8.326074 5.190393 2.590287 4.773605 5.423537 42 H 5.677829 2.970247 5.834124 4.872697 2.128584 43 H 2.451413 6.819111 11.090113 6.079136 6.630901 44 H 7.964984 5.998369 6.591641 4.683071 3.127529 45 H 4.424123 8.706194 12.639487 6.988157 8.073457 46 H 4.904814 7.434388 10.098700 3.923879 6.121451 47 H 6.774629 10.869802 14.500060 8.468463 9.801806 48 H 7.116462 9.900862 12.364588 6.202546 8.289377 6 7 8 9 10 6 N 0.000000 7 N 5.225464 0.000000 8 N 7.050303 2.253768 0.000000 9 N 7.614874 10.961023 13.052611 0.000000 10 C 3.212925 2.969893 4.411986 10.375106 0.000000 11 C 2.488297 4.469055 5.834448 10.047004 1.555568 12 C 3.591511 2.427750 3.601606 10.460744 1.547727 13 C 4.647713 3.294042 4.151092 11.798000 1.531822 14 C 2.992508 5.403144 6.896011 10.063068 2.546814 15 C 1.296346 4.946034 6.476648 8.869434 2.534468 16 C 5.514805 4.082707 4.243517 12.911821 2.561602 17 C 5.450049 3.618931 4.525399 12.160120 2.551322 18 C 1.380657 6.098984 7.853659 6.862624 4.405128 19 C 6.840189 4.972817 4.702836 14.201615 3.854646 20 C 6.787310 4.587796 4.959854 13.510376 3.842459 21 C 6.101974 2.198887 1.322857 12.519136 3.526196 22 C 2.315800 6.493521 7.948876 7.761797 4.760210 23 C 7.360931 5.157919 5.022150 14.445982 4.320769 24 C 2.460640 6.875716 8.792505 5.387738 5.527098 25 C 6.532828 1.321996 1.355530 12.113604 4.072709 26 C 3.739862 8.073631 9.903249 4.831539 6.815563 27 C 2.842083 6.700019 8.797725 4.832285 5.589434 28 C 4.878072 8.966253 10.884524 3.509096 7.921524 29 C 4.226379 7.747520 9.885806 3.508804 6.890503 30 C 5.071055 8.819467 10.875640 2.595988 7.952767 31 C 6.475001 9.979107 12.061040 1.158048 9.282959 32 H 3.328714 4.933687 5.913560 10.941329 2.140809 33 H 3.035629 2.721125 4.204838 9.490181 2.159692 34 H 3.997359 3.302536 3.914452 11.068319 2.200611 35 H 2.751978 5.337248 7.093700 9.272422 2.809949 36 H 4.032526 5.492116 6.787167 11.025487 2.769156 37 H 3.215170 6.409170 7.848758 10.085264 3.494353 38 H 3.798472 2.055002 4.152588 9.742396 1.936751 39 H 5.212540 3.575924 4.907021 11.446076 2.725068 40 H 7.583240 5.776682 5.184981 15.052290 4.715164 41 H 7.523285 5.202211 5.604299 13.909097 4.717954 42 H 6.401626 3.226321 2.155177 13.074948 3.916637 43 H 3.358701 7.324129 8.676521 7.724944 5.770671 44 H 7.265941 2.101911 2.150995 12.362752 4.910845 45 H 4.092501 8.464427 10.136155 5.635981 7.100394 46 H 2.469792 5.934896 8.094503 5.651506 4.806381 47 H 5.842825 9.923111 11.779239 3.488899 8.902578 48 H 4.861668 7.896111 10.097283 3.487785 7.225040 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902244 3.059844 0.000000 15 C 1.507538 2.889476 3.861686 2.489886 0.000000 16 C 3.167226 3.064975 1.393640 3.840781 4.494077 17 C 3.548607 3.660841 1.395491 3.583365 4.888760 18 C 3.670979 4.425113 5.880458 4.269877 2.216361 19 C 4.441301 4.372696 2.449609 4.854186 5.829422 20 C 4.723116 4.816297 2.436799 4.643028 6.144946 21 C 4.797926 2.527939 3.431194 6.002963 5.393979 22 C 3.914107 4.506177 6.162253 4.777044 2.434725 23 C 5.056851 5.074190 2.788947 5.161927 6.512724 24 C 4.940071 5.572734 7.019722 5.312357 3.585333 25 C 5.598244 3.473862 4.010418 6.515965 6.180200 26 C 6.159298 6.718116 8.317146 6.569330 4.720262 27 C 5.225278 5.824818 7.024864 5.364702 4.127769 28 C 7.354423 7.857700 9.422519 7.643575 5.971445 29 C 6.588661 7.106545 8.299105 6.631740 5.513413 30 C 7.537545 8.025955 9.413686 7.669440 6.301437 31 C 8.921463 9.363931 10.722271 8.981445 7.721573 32 H 1.095000 2.806535 2.643487 2.158914 2.117172 33 H 2.859299 1.092727 3.455217 4.189763 2.642459 34 H 2.721668 1.089877 2.897589 4.203659 3.033465 35 H 2.160570 4.172302 3.509997 1.090488 2.737916 36 H 2.170087 4.239845 2.691053 1.092346 3.443580 37 H 2.162239 4.697344 4.010149 1.092017 2.722414 38 H 3.227535 2.450011 2.685871 3.766366 3.750280 39 H 3.735139 3.917185 2.133574 3.577553 4.908441 40 H 5.159406 5.044435 3.426073 5.645845 6.479885 41 H 5.604098 5.735655 3.423559 5.339450 6.999107 42 H 4.942039 2.860811 3.752191 6.229909 5.528783 43 H 4.948866 5.363888 7.158939 5.825758 3.494289 44 H 6.457709 4.456957 4.797633 7.243140 7.037795 45 H 6.334169 6.888187 8.583657 6.863410 4.839144 46 H 4.580949 5.215803 6.173714 4.623119 3.728033 47 H 8.291602 8.765708 10.410330 8.612348 6.866426 48 H 7.060414 7.543709 8.550392 6.972349 6.151250 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634386 6.767538 0.000000 19 C 1.383898 2.789576 7.991729 0.000000 20 C 2.756182 1.392118 8.106949 2.428080 0.000000 21 C 3.402209 4.185295 6.870046 4.129301 4.805082 22 C 6.652221 7.247117 1.368376 8.007840 8.521470 23 C 2.362379 2.386048 8.617153 1.386679 1.385388 24 C 7.910953 7.745833 1.475049 9.258206 9.116997 25 C 4.534345 4.153454 7.384626 5.130874 4.785818 26 C 9.125852 9.106634 2.508049 10.487330 10.473709 27 C 8.099375 7.516283 2.484402 9.395499 8.888597 28 C 10.321854 10.101053 3.778909 11.674740 11.479487 29 C 9.422874 8.687825 3.763822 10.700641 10.047435 30 C 10.454216 9.913513 4.266661 11.770981 11.286202 31 C 11.808217 11.139221 5.704584 13.109529 12.500536 32 H 2.765964 3.846685 4.315002 3.985929 4.811595 33 H 4.123123 4.471001 3.659920 5.449164 5.722600 34 H 2.942011 4.210109 4.680970 4.229863 5.209913 35 H 4.551395 3.774415 4.071538 5.567539 4.933439 36 H 3.381110 2.958830 5.335372 4.156179 3.803254 37 H 4.574337 4.589679 4.290025 5.532025 5.540563 38 H 3.962658 2.851390 4.918004 5.012559 4.165428 39 H 3.355069 1.083638 6.547210 3.873178 2.148340 40 H 2.153588 3.872211 8.656510 1.082680 3.413398 41 H 3.839222 2.167389 8.869634 3.400563 1.083203 42 H 3.335660 4.693724 7.095171 3.997662 5.204972 43 H 7.567779 8.282198 2.213699 8.914891 9.544978 44 H 5.408587 4.672740 8.125234 5.877529 5.188364 45 H 9.249268 9.498278 2.735438 10.614111 10.840244 46 H 7.330723 6.551215 2.673450 8.581915 7.912524 47 H 11.257863 11.134449 4.655177 12.619692 12.511573 48 H 9.762073 8.771720 4.633884 10.984150 10.096405 21 22 23 24 25 21 C 0.000000 22 C 6.837855 0.000000 23 C 4.756579 8.826159 0.000000 24 C 7.934638 2.536665 9.768408 0.000000 25 C 2.091538 7.702370 5.217789 8.163037 0.000000 26 C 9.018439 3.022539 11.072200 1.401372 9.328436 27 C 8.100433 3.766773 9.714187 1.400862 7.980752 28 C 10.094786 4.404341 12.174988 2.421967 10.202627 29 C 9.281251 4.948098 10.949024 2.422038 8.982205 30 C 10.212611 5.203002 12.118565 2.791751 10.044478 31 C 11.474967 6.616747 13.395590 4.229690 11.163450 32 H 4.769758 4.230474 4.838675 5.697225 5.924843 33 H 3.245702 3.817319 6.102037 4.692645 3.888689 34 H 2.642736 4.444941 5.188069 5.972181 4.134700 35 H 6.321364 4.870059 5.694053 4.863540 6.510890 36 H 5.984525 5.798454 4.302472 6.375381 6.461762 37 H 6.875145 4.677785 5.930632 5.330810 7.535798 38 H 3.770865 5.622333 5.056933 5.623188 3.250984 39 H 4.680492 7.217199 3.372251 7.354274 4.237980 40 H 4.581477 8.524535 2.163063 9.986878 5.829554 41 H 5.641846 9.388839 2.141545 9.781201 5.300022 42 H 1.081185 6.862034 4.882306 8.273842 3.152456 43 H 7.557624 1.079924 9.796781 2.941684 8.488422 44 H 3.135883 8.551713 5.751235 8.775089 1.080506 45 H 9.162976 2.726906 11.317279 2.162002 9.694882 46 H 7.455118 4.031133 8.803395 2.146701 7.219063 47 H 10.969208 5.068129 13.169623 3.406308 11.139367 48 H 9.610462 5.890349 11.100798 3.406715 9.086424 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790982 1.386785 2.428623 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455177 1.437940 32 H 6.805505 6.152572 8.075689 7.531591 8.391774 33 H 5.792772 4.971841 6.892235 6.216159 7.073166 34 H 7.003014 6.439831 8.235411 7.761109 8.568342 35 H 6.183939 4.662523 7.124386 5.845883 6.978385 36 H 7.651122 6.349471 8.708788 7.585021 8.678872 37 H 6.461468 5.534619 7.555100 6.775366 7.690720 38 H 6.962080 5.267381 7.824894 6.357346 7.560844 39 H 8.745074 6.945606 9.631564 8.025219 9.310982 40 H 11.157789 10.230882 12.393564 11.562859 12.578081 41 H 11.162457 9.422387 12.094531 10.502183 11.793665 42 H 9.287881 8.600989 10.443842 9.836494 10.691974 43 H 2.916067 4.304261 4.246744 5.302429 5.276880 44 H 9.947204 8.448813 10.720582 9.341319 10.442505 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394492 1.083540 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156958 48 H 3.875158 2.150578 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398799 3.329141 0.000000 34 H 9.947037 2.562119 1.782536 0.000000 35 H 8.226967 3.061648 4.269680 4.699716 0.000000 36 H 9.963446 2.502373 4.748008 4.521820 1.777477 37 H 9.003321 2.488083 4.909183 4.831482 1.774751 38 H 8.741326 4.038721 2.568072 3.507125 3.450718 39 H 10.467974 4.301110 4.513796 4.670725 3.444636 40 H 13.943122 4.520721 6.127510 4.696248 6.453660 41 H 12.943880 5.785801 6.577194 6.217339 5.484648 42 H 12.001025 4.678443 3.636424 2.534643 6.707214 43 H 6.618942 5.166555 4.632215 5.206781 5.932656 44 H 11.473370 6.864983 4.778316 5.186496 7.124835 45 H 4.587346 6.825794 5.997191 7.006990 6.639372 46 H 4.600687 5.592662 4.468332 5.939995 3.822123 47 H 2.674367 8.951046 7.786898 9.075455 8.139113 48 H 2.673183 8.068024 6.701855 8.301011 6.074254 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963844 4.801252 0.000000 39 H 3.095665 4.632750 2.389814 0.000000 40 H 4.975393 6.200858 5.988327 4.955794 0.000000 41 H 4.460530 6.230183 4.724685 2.501781 4.297672 42 H 6.205231 6.991494 4.582171 5.346242 4.212613 43 H 6.842700 5.654913 6.600667 8.272159 9.365452 44 H 7.148545 8.296899 3.768025 4.598830 6.604863 45 H 7.950860 6.661208 7.482114 9.248879 11.196755 46 H 5.533391 4.945295 4.346141 5.923734 9.468925 47 H 9.689066 8.460627 8.859141 10.691162 13.301398 48 H 7.840509 7.199086 6.449880 8.003851 11.902918 41 42 43 44 45 41 H 0.000000 42 H 6.127895 0.000000 43 H 10.431222 7.513284 0.000000 44 H 5.502844 4.168891 9.341077 0.000000 45 H 11.600611 9.310668 2.267010 10.392955 0.000000 46 H 8.400520 8.023009 4.774103 7.655505 4.295418 47 H 13.147660 11.271477 4.702695 11.667822 2.461242 48 H 10.446567 10.256200 6.322308 9.331043 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484573 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617379 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6557765434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1623 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 4.47D-15 for 820 243. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000000792 -0.000003125 -0.000002060 2 9 0.000000490 -0.000002397 -0.000000132 3 9 -0.000000352 0.000001281 0.000000602 4 8 -0.000000276 0.000001400 0.000000755 5 7 0.000000250 -0.000000876 0.000003391 6 7 0.000000012 -0.000000380 -0.000001606 7 7 -0.000000445 0.000000364 0.000004317 8 7 -0.000000281 -0.000001262 0.000005306 9 7 -0.000000575 0.000002726 -0.000001080 10 6 -0.000000186 0.000000009 0.000000224 11 6 0.000000345 -0.000000490 -0.000001488 12 6 0.000000066 -0.000001556 0.000001414 13 6 -0.000000060 0.000000242 0.000000323 14 6 -0.000000079 0.000001033 -0.000002700 15 6 0.000000223 -0.000000875 -0.000001724 16 6 0.000000302 -0.000000880 -0.000000040 17 6 -0.000000370 0.000001992 0.000000859 18 6 0.000000527 -0.000001067 -0.000001684 19 6 0.000000095 -0.000000617 0.000000316 20 6 -0.000000485 0.000002272 0.000000699 21 6 0.000000143 -0.000002230 0.000003645 22 6 0.000000583 -0.000002781 -0.000001978 23 6 -0.000000249 0.000000956 0.000000583 24 6 0.000000132 -0.000000258 -0.000001619 25 6 -0.000000108 0.000000130 0.000004997 26 6 0.000000234 -0.000001185 -0.000002032 27 6 -0.000000178 0.000001315 -0.000000905 28 6 0.000000251 -0.000000365 -0.000001905 29 6 -0.000000500 0.000002164 -0.000001057 30 6 -0.000000340 0.000001191 -0.000001168 31 6 -0.000000027 0.000002181 -0.000001359 32 1 0.000000533 -0.000001369 -0.000001820 33 1 0.000000185 -0.000001513 0.000001511 34 1 0.000000517 -0.000002526 0.000001075 35 1 -0.000000295 0.000001974 -0.000002409 36 1 -0.000000146 0.000001456 -0.000002728 37 1 0.000000104 0.000000617 -0.000004026 38 1 -0.000000393 0.000001528 0.000001881 39 1 -0.000000684 0.000002904 0.000000792 40 1 0.000000301 -0.000001600 0.000000058 41 1 -0.000000768 0.000003474 0.000001000 42 1 0.000000451 -0.000003148 0.000003456 43 1 0.000000897 -0.000003744 -0.000002020 44 1 -0.000000636 0.000001076 0.000006235 45 1 0.000000646 -0.000002414 -0.000002429 46 1 -0.000000371 0.000001982 -0.000000759 47 1 0.000000356 -0.000001005 -0.000002207 48 1 -0.000000631 0.000003395 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000074 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 18 33 DE= 2.36D-11 DEPred=-1.27D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00158 0.00223 0.00274 0.00449 0.00602 Eigenvalues --- 0.00769 0.00954 0.01254 0.01464 0.01507 Eigenvalues --- 0.01583 0.01817 0.01937 0.02091 0.02102 Eigenvalues --- 0.02148 0.02154 0.02183 0.02188 0.02191 Eigenvalues --- 0.02198 0.02208 0.02214 0.02221 0.02238 Eigenvalues --- 0.02267 0.02273 0.02282 0.02307 0.02488 Eigenvalues --- 0.02507 0.02553 0.02805 0.02841 0.04046 Eigenvalues --- 0.04885 0.05135 0.05340 0.05639 0.05696 Eigenvalues --- 0.05721 0.05843 0.06702 0.06972 0.07140 Eigenvalues --- 0.07778 0.08460 0.08672 0.09236 0.12466 Eigenvalues --- 0.14372 0.14958 0.15810 0.15947 0.15974 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16023 0.16038 0.16093 0.16290 0.17236 Eigenvalues --- 0.17562 0.19474 0.20415 0.20803 0.22086 Eigenvalues --- 0.22490 0.22742 0.23291 0.23770 0.24082 Eigenvalues --- 0.24231 0.24419 0.24914 0.24995 0.25000 Eigenvalues --- 0.25372 0.25769 0.25987 0.26845 0.27715 Eigenvalues --- 0.28336 0.28953 0.29742 0.30876 0.31541 Eigenvalues --- 0.32620 0.33799 0.33888 0.34140 0.34555 Eigenvalues --- 0.34566 0.34599 0.34812 0.34927 0.35168 Eigenvalues --- 0.35477 0.35498 0.35555 0.35589 0.35637 Eigenvalues --- 0.35659 0.35735 0.35898 0.36123 0.36349 Eigenvalues --- 0.37232 0.39975 0.40975 0.41939 0.42506 Eigenvalues --- 0.42885 0.43367 0.44183 0.45922 0.46008 Eigenvalues --- 0.46728 0.46827 0.47280 0.47523 0.47668 Eigenvalues --- 0.48031 0.49286 0.49492 0.50316 0.52490 Eigenvalues --- 0.52930 0.53314 0.54879 0.56668 0.60473 Eigenvalues --- 0.64352 0.65659 1.29776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.53246153D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58053780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 0.00000 0.00000 0.00000 3.29672 R2 3.24140 -0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 -0.00000 0.00000 0.00000 0.00000 2.55381 R4 2.53299 0.00000 0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44974 -0.00000 0.00000 0.00000 0.00000 2.44974 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 0.00000 0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R41 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71731 0.00000 0.00000 0.00000 0.00000 2.71731 A1 1.56115 0.00000 0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A3 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26352 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91105 A14 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94882 0.00000 0.00000 -0.00000 -0.00000 1.94882 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A19 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87772 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89414 0.00000 0.00000 -0.00000 -0.00000 1.89414 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91134 -0.00000 0.00000 0.00000 0.00000 1.91134 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91862 0.00000 0.00000 -0.00000 -0.00000 1.91862 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11381 0.00000 0.00000 0.00000 0.00000 2.11381 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 A44 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A47 2.20330 0.00000 0.00000 -0.00000 -0.00000 2.20330 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12640 -0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A52 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A53 2.09168 -0.00000 0.00000 0.00000 0.00000 2.09168 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21849 -0.00000 0.00000 0.00000 0.00000 2.21849 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 0.00000 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0.00000 0.00000 -3.13348 D102 0.02107 -0.00000 0.00000 0.00001 0.00001 0.02107 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12060 0.00000 0.00000 0.00001 0.00001 -3.12059 D105 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00352 0.00000 0.00000 -0.00000 -0.00000 -0.00352 D107 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D109 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12438 -0.00000 0.00000 -0.00001 -0.00001 3.12437 D112 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.084898D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757962 -1.550494 2.613090 2 9 0 -3.555532 -0.924572 1.740345 3 9 0 -6.938698 -0.986786 -1.491428 4 8 0 -0.783464 0.306997 -1.221670 5 7 0 -2.204012 2.004679 0.784596 6 7 0 1.569262 -1.036858 0.238654 7 7 0 -1.994826 2.742671 -0.325164 8 7 0 -3.830056 3.466199 0.764746 9 7 0 8.696978 0.780064 -1.731303 10 6 0 -1.506689 -0.179410 -0.116578 11 6 0 -0.867534 -1.537747 0.291095 12 6 0 -1.387928 0.834119 1.047086 13 6 0 -2.976257 -0.397485 -0.489787 14 6 0 -0.783509 -2.491093 -0.903597 15 6 0 0.498788 -1.349385 0.899660 16 6 0 -3.934640 -0.764485 0.453106 17 6 0 -3.420247 -0.237413 -1.803044 18 6 0 2.669193 -0.932579 1.066597 19 6 0 -5.270048 -0.968622 0.152796 20 6 0 -4.751991 -0.433222 -2.158165 21 6 0 -3.306929 2.438509 1.412930 22 6 0 2.416332 -1.173609 2.389631 23 6 0 -5.651776 -0.795560 -1.169026 24 6 0 3.973986 -0.574157 0.479387 25 6 0 -2.993721 3.608012 -0.292560 26 6 0 5.158166 -0.666425 1.223058 27 6 0 4.034391 -0.132035 -0.848503 28 6 0 6.375441 -0.316979 0.660497 29 6 0 5.247213 0.218421 -1.422450 30 6 0 6.421096 0.127616 -0.666490 31 6 0 7.681767 0.489006 -1.256218 32 1 0 -1.519405 -1.969305 1.057806 33 1 0 -0.343629 1.144398 1.132055 34 1 0 -1.719061 0.407384 1.993701 35 1 0 -0.125264 -2.073265 -1.666026 36 1 0 -1.773596 -2.651030 -1.336459 37 1 0 -0.383513 -3.455302 -0.582964 38 1 0 -1.026635 1.241820 -1.341593 39 1 0 -2.695035 0.039585 -2.559093 40 1 0 -5.980303 -1.249236 0.920253 41 1 0 -5.093532 -0.309977 -3.178699 42 1 0 -3.675032 1.985423 2.322971 43 1 0 3.095644 -1.143275 3.228589 44 1 0 -3.115248 4.364791 -1.054145 45 1 0 5.135425 -1.024931 2.246337 46 1 0 3.117544 -0.064807 -1.422032 47 1 0 7.289636 -0.391581 1.238382 48 1 0 5.290884 0.562746 -2.449595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445187 0.000000 3 F 8.740905 4.679107 0.000000 4 O 4.531187 4.239653 6.295518 0.000000 5 N 4.975534 3.364606 6.045362 2.987505 0.000000 6 N 2.561245 5.341460 8.682227 3.077956 4.877151 7 N 5.885783 4.488964 6.301658 2.864197 1.349059 8 N 7.045104 4.506220 5.880735 4.817481 2.186424 9 N 9.345225 12.848429 15.737015 9.505909 11.254378 10 C 3.802579 2.863771 5.661165 1.407436 2.463458 11 C 2.834443 3.114746 6.351375 2.387176 3.818180 12 C 3.569817 2.876127 6.369521 2.406344 1.450898 13 C 4.990158 2.363656 4.129345 2.416669 2.826802 14 C 3.953220 4.138663 6.363555 2.816111 5.007974 15 C 1.744551 4.162298 7.820804 2.981244 4.309074 16 C 5.225309 1.351420 3.585386 3.725971 3.282260 17 C 6.219635 3.611938 3.610839 2.754452 3.633468 18 C 2.535008 6.261086 9.942736 4.323605 5.696942 19 C 6.536706 2.337054 2.342690 4.862694 4.317437 20 C 7.373788 4.107471 2.352160 4.144171 4.592973 21 C 5.820298 3.388114 5.775611 4.225202 1.341430 22 C 1.715274 6.012216 10.129862 5.047018 5.833115 23 C 7.480580 3.588220 1.340402 4.991880 4.852325 24 C 3.981047 7.642411 11.096894 5.128681 6.701583 25 C 7.009145 4.999265 6.173516 4.079851 2.086764 26 C 4.698464 8.732855 12.401822 6.498247 7.844025 27 C 4.972890 8.058360 11.025090 4.852188 6.793397 28 C 6.073734 10.007969 13.503544 7.428447 8.888898 29 C 6.290311 9.423270 12.245559 6.034669 7.973866 30 C 6.755944 10.316639 13.431549 7.228146 8.945474 31 C 8.189638 11.715565 14.696641 8.467258 10.207390 32 H 2.789393 2.388125 6.068993 3.304417 4.041768 33 H 3.266406 3.868716 7.410772 2.536675 2.078903 34 H 3.217541 2.282744 6.429187 3.350228 2.061180 35 H 4.400479 4.968863 6.901724 2.509249 5.191953 36 H 4.818600 3.952553 5.428812 3.121452 5.134176 37 H 3.891789 4.675903 7.063238 3.837030 5.915728 38 H 5.159585 4.537281 6.319939 0.973348 2.547323 39 H 6.418958 4.489457 4.494665 2.348257 3.909342 40 H 6.954184 2.580209 2.608372 5.832395 4.986656 41 H 8.326085 5.190392 2.590287 4.773605 5.423529 42 H 5.677879 2.970152 5.833968 4.872654 2.128583 43 H 2.451412 6.819152 11.090134 6.079110 6.630918 44 H 7.964984 5.998365 6.591612 4.683051 3.127530 45 H 4.424128 8.706252 12.639493 6.988159 8.073573 46 H 4.904804 7.434364 10.098657 3.923806 6.121352 47 H 6.774634 10.869853 14.500055 8.468460 9.801905 48 H 7.116456 9.900847 12.364538 6.202492 8.289309 6 7 8 9 10 6 N 0.000000 7 N 5.225462 0.000000 8 N 7.050314 2.253768 0.000000 9 N 7.614872 10.961009 13.052669 0.000000 10 C 3.212924 2.969906 4.411942 10.375102 0.000000 11 C 2.488296 4.469065 5.834411 10.047002 1.555569 12 C 3.591530 2.427749 3.601604 10.460769 1.547728 13 C 4.647706 3.294068 4.151009 11.797983 1.531820 14 C 2.992502 5.403162 6.895952 10.063061 2.546815 15 C 1.296347 4.946031 6.476645 8.869433 2.534466 16 C 5.514809 4.082735 4.243435 12.911818 2.561601 17 C 5.450032 3.618958 4.525288 12.160081 2.551321 18 C 1.380657 6.098978 7.853700 6.862622 4.405129 19 C 6.840189 4.972848 4.702733 14.201604 3.854645 20 C 6.787294 4.587826 4.959724 13.510331 3.842458 21 C 6.101994 2.198886 1.322857 12.519202 3.526154 22 C 2.315800 6.493510 7.948926 7.761795 4.760211 23 C 7.360922 5.157952 5.022024 14.445951 4.320768 24 C 2.460639 6.875709 8.792553 5.387738 5.527097 25 C 6.532827 1.321995 1.355531 12.113617 4.072690 26 C 3.739854 8.073674 9.903372 4.831539 6.815578 27 C 2.842090 6.699945 8.797692 4.832286 5.589411 28 C 4.878067 8.966289 10.884644 3.509095 7.921536 29 C 4.226383 7.747451 9.885783 3.508805 6.890483 30 C 5.071053 8.819453 10.875693 2.595988 7.952763 31 C 6.474999 9.979093 12.061096 1.158048 9.282956 32 H 3.328713 4.933696 5.913518 10.941327 2.140809 33 H 3.035654 2.721106 4.204860 9.490213 2.159690 34 H 3.997385 3.302537 3.914458 11.068352 2.200615 35 H 2.751975 5.337266 7.093645 9.272416 2.809948 36 H 4.032521 5.492146 6.787089 11.025481 2.769160 37 H 3.215160 6.409185 7.848704 10.085253 3.494353 38 H 3.798452 2.055012 4.152553 9.742368 1.936752 39 H 5.212518 3.575948 4.906920 11.446026 2.725070 40 H 7.583246 5.776713 5.184889 15.052289 4.715164 41 H 7.523263 5.202240 5.604162 13.909037 4.717952 42 H 6.401654 3.226319 2.155178 13.075039 3.916582 43 H 3.358702 7.324112 8.676583 7.724940 5.770671 44 H 7.265932 2.101912 2.150996 12.362746 4.910831 45 H 4.092488 8.464510 10.136332 5.635982 7.100419 46 H 2.469806 5.934760 8.094390 5.651507 4.806337 47 H 5.842817 9.923177 11.779403 3.488896 8.902598 48 H 4.861675 7.896002 10.097206 3.487786 7.225009 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521247 2.530142 0.000000 14 C 1.530758 3.902247 3.059834 0.000000 15 C 1.507538 2.889484 3.861686 2.489884 0.000000 16 C 3.167226 3.064978 1.393640 3.840761 4.494085 17 C 3.548610 3.660840 1.395491 3.583360 4.888756 18 C 3.670978 4.425137 5.880457 4.269870 2.216360 19 C 4.441301 4.372698 2.449609 4.854165 5.829430 20 C 4.723118 4.816296 2.436799 4.643019 6.144943 21 C 4.797892 2.527938 3.431113 6.002909 5.393984 22 C 3.914106 4.506195 6.162259 4.777039 2.434725 23 C 5.056853 5.074191 2.788948 5.161910 6.512728 24 C 4.940069 5.572759 7.019715 5.312349 3.585333 25 C 5.598228 3.473860 4.010388 6.515941 6.180194 26 C 6.159288 6.718180 8.317152 6.569291 4.720257 27 C 5.225282 5.824796 7.024836 5.364732 4.127772 28 C 7.354415 7.857758 9.422521 7.643541 5.971441 29 C 6.588664 7.106531 8.299076 6.631763 5.513415 30 C 7.537542 8.025979 9.413671 7.669432 6.301435 31 C 8.921460 9.363956 10.722255 8.981438 7.721572 32 H 1.094999 2.806527 2.643498 2.158913 2.117172 33 H 2.859299 1.092727 3.455214 4.189770 2.642465 34 H 2.721672 1.089877 2.897597 4.203660 3.033482 35 H 2.160571 4.172311 3.509977 1.090488 2.737917 36 H 2.170086 4.239845 2.691043 1.092346 3.443579 37 H 2.162238 4.697345 4.010144 1.092017 2.722410 38 H 3.227534 2.450008 2.685875 3.766377 3.750263 39 H 3.735145 3.917185 2.133575 3.577559 4.908433 40 H 5.159407 5.044440 3.426074 5.645822 6.479898 41 H 5.604100 5.735653 3.423559 5.339443 6.999102 42 H 4.941993 2.860809 3.752085 6.229835 5.528791 43 H 4.948865 5.363903 7.158946 5.825754 3.494288 44 H 6.457696 4.456955 4.797612 7.243122 7.037785 45 H 6.334152 6.888280 8.583674 6.863345 4.839133 46 H 4.580961 5.215735 6.173668 4.623187 3.728039 47 H 8.291591 8.765788 10.410339 8.612299 6.866420 48 H 7.060422 7.543669 8.550352 6.972395 6.151255 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634398 6.767525 0.000000 19 C 1.383897 2.789577 7.991738 0.000000 20 C 2.756180 1.392118 8.106937 2.428080 0.000000 21 C 3.402125 4.185198 6.870096 4.129202 4.804972 22 C 6.652245 7.247113 1.368376 8.007864 8.521471 23 C 2.362379 2.386049 8.617153 1.386679 1.385387 24 C 7.910960 7.745811 1.475048 9.258209 9.116974 25 C 4.534322 4.153406 7.384638 5.130847 4.785768 26 C 9.125874 9.106620 2.508048 10.487347 10.473694 27 C 8.099360 7.516241 2.484400 9.395480 8.888556 28 C 10.321872 10.101033 3.778909 11.674751 11.479464 29 C 9.422857 8.687779 3.763820 10.700619 10.047388 30 C 10.454215 9.913478 4.266659 11.770973 11.286164 31 C 11.808215 11.139184 5.704583 13.109519 12.500494 32 H 2.765974 3.846702 4.315001 3.985942 4.811614 33 H 4.123125 4.470994 3.659947 5.449165 5.722594 34 H 2.942023 4.210115 4.681004 4.229873 5.209920 35 H 4.551370 3.774393 4.071534 5.567508 4.933411 36 H 3.381080 2.958836 5.335366 4.156146 3.803249 37 H 4.574324 4.589680 4.290011 5.532011 5.540562 38 H 3.962663 2.851395 4.917981 5.012565 4.165434 39 H 3.355069 1.083638 6.547189 3.873179 2.148338 40 H 2.153590 3.872211 8.656528 1.082680 3.413397 41 H 3.839220 2.167388 8.869615 3.400563 1.083203 42 H 3.335534 4.693604 7.095238 3.997514 5.204831 43 H 7.567806 8.282195 2.213698 8.914921 9.544981 44 H 5.408574 4.672703 8.125235 5.877513 5.188325 45 H 9.249302 9.498274 2.735437 10.614139 10.840238 46 H 7.330689 6.551159 2.673447 8.581880 7.912472 47 H 11.257890 11.134435 4.655177 12.619712 12.511556 48 H 9.762044 8.771664 4.633883 10.984116 10.096347 21 22 23 24 25 21 C 0.000000 22 C 6.837913 0.000000 23 C 4.756470 8.826173 0.000000 24 C 7.934695 2.536664 9.768398 0.000000 25 C 2.091539 7.702384 5.217748 8.163050 0.000000 26 C 9.018564 3.022546 11.072199 1.401371 9.328514 27 C 8.100416 3.766763 9.714156 1.400862 7.980688 28 C 10.094907 4.404346 12.174980 2.421967 10.202699 29 C 9.281245 4.948090 10.948989 2.422038 8.982148 30 C 10.212672 5.202999 12.118541 2.791749 10.044489 31 C 11.475031 6.616744 13.395562 4.229689 11.163461 32 H 4.769715 4.230475 4.838693 5.697224 5.924826 33 H 3.245729 3.817334 6.102035 4.692676 3.888690 34 H 2.642743 4.444971 5.188079 5.972215 4.134703 35 H 6.321318 4.870056 5.694021 4.863535 6.510865 36 H 5.984450 5.798449 4.302451 6.375374 6.461736 37 H 6.875097 4.677775 5.930624 5.330796 7.535777 38 H 3.770835 5.622308 5.056939 5.623162 3.250963 39 H 4.680407 7.217187 3.372251 7.354243 4.237931 40 H 4.581389 8.524569 2.163061 9.986890 5.829533 41 H 5.641735 9.388835 2.141545 9.781169 5.299966 42 H 1.081185 6.862116 4.882154 8.273919 3.152457 43 H 7.557694 1.079924 9.796800 2.941682 8.488439 44 H 3.135883 8.551716 5.751208 8.775088 1.080506 45 H 9.163150 2.726923 11.317289 2.162002 9.695008 46 H 7.455029 4.031118 8.803352 2.146700 7.218925 47 H 10.969369 5.068139 13.169622 3.406308 11.139477 48 H 9.610409 5.890339 11.100750 3.406715 9.086315 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385765 2.791380 0.000000 29 C 2.790984 1.386785 2.428624 0.000000 30 C 2.407464 2.407677 1.400229 1.399186 0.000000 31 C 3.721610 3.722268 2.455584 2.455178 1.437940 32 H 6.805495 6.152578 8.075681 7.531596 8.391772 33 H 5.792850 4.971816 6.892307 6.216144 7.073197 34 H 7.003086 6.439821 8.235478 7.761106 8.568374 35 H 6.183902 4.662558 7.124354 5.845910 6.978380 36 H 7.651086 6.349499 8.708756 7.585044 8.678865 37 H 6.461405 5.534662 7.555046 6.775400 7.690707 38 H 6.962083 5.267313 7.824892 6.357283 7.560814 39 H 8.745049 6.945555 9.631533 8.025163 9.310937 40 H 11.157817 10.230871 12.393587 11.562846 12.578083 41 H 11.162430 9.422337 12.094495 10.502125 11.793614 42 H 9.288030 8.600993 10.443987 9.836510 10.692059 43 H 2.916083 4.304246 4.246755 5.302417 5.276877 44 H 9.947269 8.448732 10.720641 9.341241 10.442499 45 H 1.084502 3.404053 2.133946 3.875360 3.386130 46 H 3.394492 1.083541 3.874842 2.148420 3.394307 47 H 2.149171 3.875445 1.084098 3.409343 2.156957 48 H 3.875159 2.150579 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.800998 0.000000 33 H 8.398831 3.329130 0.000000 34 H 9.947069 2.562111 1.782536 0.000000 35 H 8.226962 3.061649 4.269695 4.699724 0.000000 36 H 9.963440 2.502371 4.748013 4.521817 1.777477 37 H 9.003308 2.488084 4.909187 4.831483 1.774751 38 H 8.741297 4.038720 2.568058 3.507124 3.450727 39 H 10.467926 4.301128 4.513789 4.670731 3.444623 40 H 13.943123 4.520734 6.127515 4.696261 6.453630 41 H 12.943823 5.785821 6.577186 6.217345 5.484619 42 H 12.001113 4.678381 3.636461 2.534650 6.707153 43 H 6.618939 5.166557 4.632224 5.206811 5.932654 44 H 11.473364 6.864971 4.778313 5.186499 7.124813 45 H 4.587347 6.825776 5.997304 7.007091 6.639310 46 H 4.600688 5.592674 4.468250 5.939945 3.822204 47 H 2.674365 8.951035 7.786994 9.075542 8.139065 48 H 2.673184 8.068034 6.701811 8.300984 6.074306 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963869 4.801258 0.000000 39 H 3.095689 4.632759 2.389819 0.000000 40 H 4.975355 6.200843 5.988334 4.955794 0.000000 41 H 4.460533 6.230184 4.724689 2.501778 4.297671 42 H 6.205125 6.991427 4.582137 5.346142 4.212472 43 H 6.842696 5.654904 6.600638 8.272145 9.365494 44 H 7.148529 8.296881 3.768007 4.598788 6.604853 45 H 7.950798 6.661105 7.482138 9.248863 11.196796 46 H 5.533455 4.945391 4.346029 5.923672 9.468897 47 H 9.689018 8.460549 8.859155 10.691135 13.301431 48 H 7.840555 7.199152 6.449794 8.003786 11.902891 41 42 43 44 45 41 H 0.000000 42 H 6.127755 0.000000 43 H 10.431219 7.513385 0.000000 44 H 5.502798 4.168892 9.341080 0.000000 45 H 11.600592 9.310868 2.267053 10.393070 0.000000 46 H 8.400462 8.022941 4.774080 7.655350 4.295417 47 H 13.147627 11.271664 4.702715 11.667920 2.461245 48 H 10.446498 10.256171 6.322291 9.330910 4.959503 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484575 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894100 0.0617379 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6579927235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000002 0.000003 -0.000003 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3477 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 820 243. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000299 -0.000003008 -0.000002179 2 9 0.000000437 -0.000002405 -0.000000144 3 9 -0.000000584 0.000001245 0.000000526 4 8 -0.000000403 0.000001418 0.000000256 5 7 -0.000001075 -0.000001095 0.000002610 6 7 -0.000000095 -0.000000394 -0.000000926 7 7 0.000000141 -0.000000304 0.000003217 8 7 -0.000000088 -0.000001503 0.000005064 9 7 -0.000000710 0.000002690 -0.000000988 10 6 0.000000565 -0.000000199 0.000000688 11 6 -0.000000066 0.000000059 -0.000001418 12 6 0.000000542 -0.000001160 0.000001374 13 6 -0.000000722 0.000000303 0.000000103 14 6 -0.000000152 0.000000647 -0.000002898 15 6 0.000000929 -0.000001159 -0.000002060 16 6 0.000000697 -0.000000938 0.000000580 17 6 -0.000000581 0.000001955 0.000000478 18 6 0.000000030 -0.000000799 -0.000001612 19 6 -0.000000435 -0.000000564 -0.000000392 20 6 -0.000000541 0.000002213 0.000000649 21 6 0.000001023 -0.000001639 0.000004378 22 6 0.000001147 -0.000003069 -0.000001767 23 6 0.000000282 0.000001043 0.000000939 24 6 0.000000280 -0.000000447 -0.000001479 25 6 -0.000000318 0.000000214 0.000006276 26 6 0.000000689 -0.000001022 -0.000002144 27 6 -0.000000253 0.000001559 -0.000001626 28 6 -0.000000322 -0.000000451 -0.000001677 29 6 -0.000000267 0.000001902 -0.000000547 30 6 0.000000093 0.000001426 -0.000001627 31 6 -0.000000350 0.000002131 -0.000001346 32 1 0.000000376 -0.000001503 -0.000001801 33 1 0.000000103 -0.000001302 0.000001804 34 1 0.000000246 -0.000002714 0.000000940 35 1 -0.000000257 0.000002069 -0.000002336 36 1 -0.000000151 0.000001453 -0.000002694 37 1 0.000000111 0.000000720 -0.000004099 38 1 -0.000000395 0.000001698 0.000001916 39 1 -0.000000505 0.000002943 0.000000974 40 1 0.000000497 -0.000001620 0.000000273 41 1 -0.000000786 0.000003503 0.000001008 42 1 0.000000119 -0.000003127 0.000003384 43 1 0.000001051 -0.000003688 -0.000002144 44 1 -0.000000631 0.000000965 0.000006232 45 1 0.000000612 -0.000002397 -0.000002280 46 1 -0.000000221 0.000001937 -0.000000749 47 1 0.000000371 -0.000000994 -0.000002079 48 1 -0.000000732 0.000003408 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000001734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000646 RMS 0.000000151 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 18 19 34 DE= 4.00D-11 DEPred=-1.08D-10 R=-3.69D-01 Trust test=-3.69D-01 RLast= 3.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00109 0.00247 0.00331 0.00472 0.00535 Eigenvalues --- 0.00766 0.00945 0.01271 0.01466 0.01507 Eigenvalues --- 0.01579 0.01819 0.01925 0.02090 0.02102 Eigenvalues --- 0.02148 0.02153 0.02181 0.02187 0.02194 Eigenvalues --- 0.02198 0.02207 0.02215 0.02220 0.02238 Eigenvalues --- 0.02268 0.02274 0.02282 0.02306 0.02488 Eigenvalues --- 0.02506 0.02530 0.02777 0.02824 0.04052 Eigenvalues --- 0.04882 0.05124 0.05354 0.05639 0.05683 Eigenvalues --- 0.05719 0.05835 0.06717 0.06994 0.07049 Eigenvalues --- 0.07773 0.08487 0.08631 0.09221 0.12440 Eigenvalues --- 0.13880 0.14848 0.15838 0.15958 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16010 Eigenvalues --- 0.16042 0.16046 0.16098 0.16288 0.17250 Eigenvalues --- 0.17568 0.19372 0.20024 0.20538 0.22109 Eigenvalues --- 0.22463 0.22754 0.23301 0.23825 0.24069 Eigenvalues --- 0.24264 0.24459 0.24925 0.24992 0.25007 Eigenvalues --- 0.25393 0.25813 0.25985 0.26903 0.27759 Eigenvalues --- 0.28160 0.28987 0.29769 0.30803 0.31566 Eigenvalues --- 0.32697 0.33768 0.33888 0.34160 0.34540 Eigenvalues --- 0.34565 0.34605 0.34821 0.34928 0.35169 Eigenvalues --- 0.35478 0.35498 0.35551 0.35603 0.35639 Eigenvalues --- 0.35655 0.35744 0.35899 0.36128 0.36362 Eigenvalues --- 0.37353 0.39908 0.40919 0.41944 0.42441 Eigenvalues --- 0.42795 0.43300 0.44208 0.45893 0.46001 Eigenvalues --- 0.46722 0.46834 0.47280 0.47519 0.47657 Eigenvalues --- 0.48040 0.49348 0.49546 0.50386 0.52460 Eigenvalues --- 0.52922 0.53393 0.54979 0.56668 0.60448 Eigenvalues --- 0.64564 0.65741 1.29731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.00553057D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52295 0.47705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 -0.00000 -0.00000 -0.00000 3.29672 R2 3.24140 0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55381 -0.00000 -0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 0.00000 0.00000 0.00000 2.65967 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 0.00000 0.00000 0.00000 2.74180 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 -0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.706178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757957 -1.550496 2.613081 2 9 0 -3.555534 -0.924595 1.740336 3 9 0 -6.938702 -0.986793 -1.491436 4 8 0 -0.783470 0.306997 -1.221677 5 7 0 -2.204017 2.004673 0.784596 6 7 0 1.569261 -1.036860 0.238647 7 7 0 -1.994839 2.742660 -0.325169 8 7 0 -3.830015 3.466243 0.764799 9 7 0 8.696982 0.780065 -1.731296 10 6 0 -1.506693 -0.179415 -0.116585 11 6 0 -0.867536 -1.537751 0.291085 12 6 0 -1.387935 0.834110 1.047082 13 6 0 -2.976262 -0.397491 -0.489794 14 6 0 -0.783512 -2.491097 -0.903609 15 6 0 0.498787 -1.349389 0.899650 16 6 0 -3.934643 -0.764499 0.453098 17 6 0 -3.420254 -0.237411 -1.803050 18 6 0 2.669191 -0.932578 1.066593 19 6 0 -5.270051 -0.968637 0.152787 20 6 0 -4.751997 -0.433221 -2.158170 21 6 0 -3.306898 2.438537 1.412967 22 6 0 2.416327 -1.173611 2.389626 23 6 0 -5.651780 -0.795567 -1.169032 24 6 0 3.973985 -0.574156 0.479384 25 6 0 -2.993707 3.608033 -0.292532 26 6 0 5.158157 -0.666375 1.223073 27 6 0 4.034399 -0.132081 -0.848522 28 6 0 6.375433 -0.316930 0.660515 29 6 0 5.247223 0.218373 -1.422465 30 6 0 6.421098 0.127616 -0.666487 31 6 0 7.681770 0.489006 -1.256213 32 1 0 -1.519405 -1.969311 1.057796 33 1 0 -0.343637 1.144386 1.132063 34 1 0 -1.719077 0.407368 1.993691 35 1 0 -0.125269 -2.073266 -1.666038 36 1 0 -1.773600 -2.651033 -1.336468 37 1 0 -0.383513 -3.455305 -0.582978 38 1 0 -1.026641 1.241820 -1.341596 39 1 0 -2.695042 0.039594 -2.559096 40 1 0 -5.980303 -1.249258 0.920244 41 1 0 -5.093540 -0.309969 -3.178703 42 1 0 -3.674990 1.985461 2.323017 43 1 0 3.095639 -1.143279 3.228584 44 1 0 -3.115235 4.364814 -1.054113 45 1 0 5.135409 -1.024841 2.246367 46 1 0 3.117560 -0.064889 -1.422065 47 1 0 7.289621 -0.391495 1.238416 48 1 0 5.290900 0.562660 -2.449624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445181 0.000000 3 F 8.740902 4.679107 0.000000 4 O 4.531186 4.239655 6.295518 0.000000 5 N 4.975527 3.364616 6.045365 2.987506 0.000000 6 N 2.561244 5.341460 8.682231 3.077961 4.877152 7 N 5.885778 4.488968 6.301649 2.864192 1.349059 8 N 7.045090 4.506270 5.880821 4.817505 2.186423 9 N 9.345226 12.848433 15.737024 9.505917 11.254384 10 C 3.802575 2.863773 5.661166 1.407436 2.463459 11 C 2.834441 3.114742 6.351377 2.387176 3.818180 12 C 3.569811 2.876130 6.369519 2.406345 1.450898 13 C 4.990155 2.363657 4.129345 2.416670 2.826805 14 C 3.953222 4.138656 6.363555 2.816113 5.007975 15 C 1.744551 4.162297 7.820806 2.981246 4.309073 16 C 5.225304 1.351420 3.585387 3.725972 3.282266 17 C 6.219634 3.611939 3.610838 2.754452 3.633467 18 C 2.535008 6.261085 9.942739 4.323608 5.696939 19 C 6.536702 2.337053 2.342690 4.862695 4.317443 20 C 7.373787 4.107472 2.352160 4.144171 4.592974 21 C 5.820283 3.388163 5.775677 4.225222 1.341429 22 C 1.715275 6.012213 10.129863 5.047020 5.833112 23 C 7.480577 3.588220 1.340403 4.991880 4.852327 24 C 3.981048 7.642411 11.096898 5.128685 6.701583 25 C 7.009135 4.999291 6.173555 4.079865 2.086762 26 C 4.698463 8.732849 12.401824 6.498245 7.844002 27 C 4.972893 8.058370 11.025099 4.852205 6.793425 28 C 6.073733 10.007965 13.503547 7.428446 8.888880 29 C 6.290313 9.423280 12.245569 6.034685 7.973893 30 C 6.755945 10.316643 13.431556 7.228154 8.945479 31 C 8.189639 11.715569 14.696650 8.467266 10.207396 32 H 2.789390 2.388119 6.068995 3.304419 4.041767 33 H 3.266391 3.868715 7.410773 2.536684 2.078904 34 H 3.217541 2.282736 6.429174 3.350229 2.061179 35 H 4.400481 4.968857 6.901723 2.509250 5.191954 36 H 4.818599 3.952544 5.428812 3.121454 5.134177 37 H 3.891792 4.675895 7.063239 3.837032 5.915729 38 H 5.159582 4.537285 6.319939 0.973348 2.547322 39 H 6.418956 4.489457 4.494666 2.348255 3.909337 40 H 6.954177 2.580206 2.608374 5.832395 4.986662 41 H 8.326084 5.190392 2.590287 4.773605 5.423528 42 H 5.677864 2.970221 5.834052 4.872678 2.128583 43 H 2.451414 6.819150 11.090134 6.079113 6.630915 44 H 7.964975 5.998388 6.591650 4.683064 3.127529 45 H 4.424125 8.706239 12.639493 6.988151 8.073531 46 H 4.904809 7.434383 10.098669 3.923835 6.121407 47 H 6.774631 10.869843 14.500057 8.468456 9.801874 48 H 7.116459 9.900863 12.364551 6.202515 8.289353 6 7 8 9 10 6 N 0.000000 7 N 5.225464 0.000000 8 N 7.050315 2.253768 0.000000 9 N 7.614873 10.961023 13.052650 0.000000 10 C 3.212926 2.969901 4.411970 10.375108 0.000000 11 C 2.488297 4.469060 5.834435 10.047005 1.555568 12 C 3.591533 2.427750 3.601605 10.460777 1.547727 13 C 4.647710 3.294061 4.151064 11.797991 1.531821 14 C 2.992506 5.403157 6.895988 10.063067 2.546815 15 C 1.296346 4.946030 6.476651 8.869434 2.534467 16 C 5.514810 4.082732 4.243498 12.911824 2.561602 17 C 5.450037 3.618945 4.525351 12.160091 2.551322 18 C 1.380657 6.098979 7.853685 6.862623 4.405130 19 C 6.840191 4.972844 4.702810 14.201610 3.854646 20 C 6.787299 4.587813 4.959800 13.510341 3.842459 21 C 6.101994 2.198887 1.322857 12.519187 3.526179 22 C 2.315800 6.493511 7.948905 7.761795 4.760211 23 C 7.360926 5.157942 5.022106 14.445959 4.320768 24 C 2.460639 6.875713 8.792536 5.387738 5.527099 25 C 6.532829 1.321995 1.355531 12.113614 4.072705 26 C 3.739857 8.073657 9.903322 4.831539 6.815573 27 C 2.842088 6.699981 8.797712 4.832285 5.589424 28 C 4.878069 8.966277 10.884596 3.509096 7.921534 29 C 4.226383 7.747487 9.885799 3.508804 6.890496 30 C 5.071055 8.819464 10.875676 2.595988 7.952768 31 C 6.475001 9.979106 12.061078 1.158048 9.282962 32 H 3.328713 4.933690 5.913545 10.941329 2.140809 33 H 3.035656 2.721116 4.204846 9.490224 2.159692 34 H 3.997392 3.302536 3.914454 11.068366 2.200611 35 H 2.751980 5.337261 7.093677 9.272425 2.809947 36 H 4.032526 5.492140 6.787137 11.025489 2.769161 37 H 3.215163 6.409181 7.848738 10.085256 3.494354 38 H 3.798455 2.055006 4.152572 9.742378 1.936752 39 H 5.212524 3.575930 4.906970 11.446036 2.725068 40 H 7.583245 5.776710 5.184964 15.052292 4.715164 41 H 7.523269 5.202225 5.604237 13.909049 4.717953 42 H 6.401655 3.226320 2.155177 13.075019 3.916614 43 H 3.358701 7.324114 8.676555 7.724940 5.770672 44 H 7.265936 2.101912 2.150995 12.362746 4.910844 45 H 4.092493 8.464473 10.136257 5.635982 7.100409 46 H 2.469802 5.934824 8.094446 5.651506 4.806361 47 H 5.842820 9.923151 11.779335 3.488898 8.902592 48 H 4.861673 7.896057 10.097247 3.487786 7.225027 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902246 3.059834 0.000000 15 C 1.507538 2.889485 3.861688 2.489886 0.000000 16 C 3.167224 3.064977 1.393640 3.840757 4.494085 17 C 3.548612 3.660837 1.395491 3.583364 4.888759 18 C 3.670979 4.425137 5.880459 4.269875 2.216361 19 C 4.441300 4.372697 2.449609 4.854161 5.829430 20 C 4.723121 4.816294 2.436799 4.643022 6.144946 21 C 4.797913 2.527939 3.431162 6.002940 5.393988 22 C 3.914107 4.506194 6.162260 4.777042 2.434725 23 C 5.056854 5.074188 2.788947 5.161909 6.512729 24 C 4.940071 5.572762 7.019719 5.312354 3.585333 25 C 5.598240 3.473862 4.010416 6.515961 6.180197 26 C 6.159292 6.718166 8.317151 6.569309 4.720259 27 C 5.225283 5.824822 7.024849 5.364723 4.127771 28 C 7.354419 7.857748 9.422521 7.643557 5.971442 29 C 6.588665 7.106555 8.299089 6.631757 5.513415 30 C 7.537545 8.025986 9.413678 7.669439 6.301436 31 C 8.921463 9.363964 10.722263 8.981444 7.721573 32 H 1.095000 2.806523 2.643499 2.158914 2.117171 33 H 2.859296 1.092727 3.455216 4.189771 2.642462 34 H 2.721668 1.089877 2.897587 4.203656 3.033486 35 H 2.160571 4.172311 3.509976 1.090488 2.737919 36 H 2.170087 4.239844 2.691042 1.092346 3.443580 37 H 2.162239 4.697344 4.010144 1.092017 2.722412 38 H 3.227534 2.450009 2.685876 3.766379 3.750264 39 H 3.735147 3.917181 2.133574 3.577566 4.908436 40 H 5.159404 5.044438 3.426073 5.645816 6.479896 41 H 5.604104 5.735650 3.423559 5.339449 6.999105 42 H 4.942021 2.860811 3.752144 6.229874 5.528798 43 H 4.948865 5.363903 7.158947 5.825757 3.494289 44 H 6.457707 4.456957 4.797637 7.243142 7.037788 45 H 6.334158 6.888251 8.583668 6.863372 4.839137 46 H 4.580960 5.215781 6.173688 4.623163 3.728039 47 H 8.291595 8.765768 10.410336 8.612321 6.866422 48 H 7.060422 7.543705 8.550369 6.972380 6.151254 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634398 6.767528 0.000000 19 C 1.383898 2.789576 7.991739 0.000000 20 C 2.756181 1.392118 8.106940 2.428080 0.000000 21 C 3.402184 4.185249 6.870082 4.129269 4.805032 22 C 6.652243 7.247115 1.368376 8.007863 8.521473 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910961 7.745816 1.475049 9.258211 9.116980 25 C 4.534353 4.153438 7.384630 5.130883 4.785805 26 C 9.125870 9.106622 2.508048 10.487344 10.473697 27 C 8.099369 7.516253 2.484402 9.395490 8.888567 28 C 10.321869 10.101037 3.778909 11.674750 11.479469 29 C 9.422868 8.687793 3.763821 10.700629 10.047400 30 C 10.454219 9.913487 4.266660 11.770979 11.286173 31 C 11.808220 11.139194 5.704584 13.109525 12.500503 32 H 2.765973 3.846706 4.315000 3.985942 4.811618 33 H 4.123124 4.470997 3.659945 5.449165 5.722597 34 H 2.942011 4.210105 4.681011 4.229862 5.209909 35 H 4.551366 3.774395 4.071541 5.567504 4.933411 36 H 3.381075 2.958841 5.335370 4.156141 3.803253 37 H 4.574320 4.589685 4.290016 5.532008 5.540566 38 H 3.962665 2.851394 4.917983 5.012567 4.165433 39 H 3.355069 1.083638 6.547192 3.873179 2.148339 40 H 2.153589 3.872211 8.656526 1.082680 3.413398 41 H 3.839221 2.167388 8.869620 3.400563 1.083203 42 H 3.335611 4.693664 7.095222 3.997601 5.204903 43 H 7.567804 8.282198 2.213698 8.914919 9.544983 44 H 5.408601 4.672732 8.125229 5.877545 5.188360 45 H 9.249294 9.498273 2.735437 10.614134 10.840238 46 H 7.330706 6.551177 2.673450 8.581895 7.912486 47 H 11.257884 11.134436 4.655177 12.619708 12.511559 48 H 9.762059 8.771681 4.633884 10.984130 10.096362 21 22 23 24 25 21 C 0.000000 22 C 6.837893 0.000000 23 C 4.756535 8.826173 0.000000 24 C 7.934680 2.536664 9.768401 0.000000 25 C 2.091538 7.702373 5.217787 8.163043 0.000000 26 C 9.018519 3.022543 11.072200 1.401372 9.328478 27 C 8.100435 3.766768 9.714165 1.400862 7.980717 28 C 10.094865 4.404343 12.174982 2.421967 10.202666 29 C 9.281260 4.948093 10.948999 2.422038 8.982175 30 C 10.212658 5.203000 12.118548 2.791750 10.044485 31 C 11.475016 6.616745 13.395570 4.229690 11.163458 32 H 4.769738 4.230473 4.838695 5.697223 5.924839 33 H 3.245712 3.817326 6.102036 4.692679 3.888688 34 H 2.642738 4.444978 5.188066 5.972225 4.134701 35 H 6.321344 4.870062 5.694019 4.863543 6.510883 36 H 5.984490 5.798452 4.302450 6.375380 6.461762 37 H 6.875125 4.677778 5.930624 5.330800 7.535795 38 H 3.770850 5.622309 5.056939 5.623166 3.250976 39 H 4.680446 7.217188 3.372251 7.354248 4.237955 40 H 4.581453 8.524565 2.163062 9.986890 5.829567 41 H 5.641791 9.388837 2.141545 9.781176 5.300002 42 H 1.081185 6.862093 4.882236 8.273901 3.152456 43 H 7.557668 1.079924 9.796799 2.941682 8.488424 44 H 3.135883 8.551706 5.751243 8.775083 1.080506 45 H 9.163083 2.726914 11.317287 2.162002 9.694950 46 H 7.455079 4.031126 8.803365 2.146701 7.218987 47 H 10.969310 5.068134 13.169622 3.406308 11.139427 48 H 9.610445 5.890343 11.100764 3.406714 9.086366 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805498 6.152577 8.075683 7.531595 8.391773 33 H 5.792830 4.971849 6.892293 6.216175 7.073206 34 H 7.003080 6.439850 8.235475 7.761133 8.568388 35 H 6.183923 4.662550 7.124373 5.845906 6.978389 36 H 7.651103 6.349493 8.708772 7.585041 8.678873 37 H 6.461429 5.534643 7.555066 6.775385 7.690711 38 H 6.962074 5.267338 7.824887 6.357308 7.560823 39 H 8.745052 6.945567 9.631537 8.025177 9.310946 40 H 11.157811 10.230878 12.393583 11.562853 12.578086 41 H 11.162435 9.422348 12.094502 10.502138 11.793625 42 H 9.287981 8.601007 10.443941 9.836520 10.692040 43 H 2.916075 4.304252 4.246749 5.302421 5.276877 44 H 9.947234 8.448764 10.720609 9.341273 10.442498 45 H 1.084502 3.404054 2.133945 3.875360 3.386130 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.800999 0.000000 33 H 8.398842 3.329123 0.000000 34 H 9.947083 2.562103 1.782536 0.000000 35 H 8.226971 3.061649 4.269699 4.699722 0.000000 36 H 9.963448 2.502371 4.748015 4.521809 1.777477 37 H 9.003312 2.488085 4.909186 4.831480 1.774751 38 H 8.741307 4.038721 2.568068 3.507124 3.450729 39 H 10.467936 4.301132 4.513792 4.670721 3.444628 40 H 13.943126 4.520731 6.127512 4.696248 6.453624 41 H 12.943835 5.785826 6.577190 6.217333 5.484622 42 H 12.001094 4.678414 3.636439 2.534646 6.707186 43 H 6.618939 5.166554 4.632217 5.206818 5.932660 44 H 11.473363 6.864982 4.778313 5.186497 7.124831 45 H 4.587347 6.825781 5.997264 7.007072 6.639341 46 H 4.600687 5.592672 4.468310 5.939989 3.822177 47 H 2.674367 8.951037 7.786968 9.075531 8.139091 48 H 2.673183 8.068032 6.701858 8.301021 6.074291 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963872 4.801260 0.000000 39 H 3.095699 4.632767 2.389815 0.000000 40 H 4.975347 6.200837 5.988335 4.955794 0.000000 41 H 4.460540 6.230191 4.724688 2.501780 4.297672 42 H 6.205175 6.991464 4.582154 5.346188 4.212559 43 H 6.842698 5.654907 6.600639 8.272147 9.365489 44 H 7.148554 8.296899 3.768018 4.598811 6.604885 45 H 7.950825 6.661145 7.482119 9.248863 11.196786 46 H 5.533435 4.945351 4.346075 5.923689 9.468909 47 H 9.689041 8.460579 8.859142 10.691138 13.301424 48 H 7.840542 7.199124 6.449831 8.003803 11.902902 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.431222 7.513353 0.000000 44 H 5.502833 4.168891 9.341068 0.000000 45 H 11.600596 9.310796 2.267034 10.393012 0.000000 46 H 8.400476 8.022986 4.774091 7.655416 4.295418 47 H 13.147633 11.271600 4.702705 11.667870 2.461243 48 H 10.446513 10.256200 6.322297 9.330967 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617379 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6559496181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2995 210. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000767 -0.000003272 -0.000001931 2 9 0.000000480 -0.000002422 -0.000000146 3 9 -0.000000269 0.000001274 0.000000647 4 8 -0.000000389 0.000001405 0.000000653 5 7 0.000000057 -0.000001236 0.000003044 6 7 0.000000236 -0.000000185 -0.000001538 7 7 -0.000000116 0.000000238 0.000003906 8 7 -0.000000029 -0.000001216 0.000005275 9 7 -0.000000409 0.000002781 -0.000001155 10 6 0.000000087 -0.000000034 0.000000278 11 6 0.000000071 -0.000000473 -0.000001610 12 6 0.000000168 -0.000001308 0.000001509 13 6 -0.000000121 0.000000391 0.000000318 14 6 -0.000000084 0.000001005 -0.000002770 15 6 0.000000356 -0.000001026 -0.000001665 16 6 0.000000124 -0.000000896 0.000000260 17 6 -0.000000467 0.000001910 0.000000596 18 6 0.000000247 -0.000001213 -0.000001709 19 6 0.000000149 -0.000000601 0.000000231 20 6 -0.000000503 0.000002261 0.000000803 21 6 0.000000139 -0.000001988 0.000003977 22 6 0.000000729 -0.000002672 -0.000001908 23 6 -0.000000253 0.000001002 0.000000481 24 6 0.000000185 -0.000000348 -0.000001570 25 6 -0.000000530 0.000000074 0.000005349 26 6 0.000000402 -0.000001114 -0.000001982 27 6 -0.000000218 0.000001336 -0.000001164 28 6 0.000000166 -0.000000364 -0.000001835 29 6 -0.000000329 0.000002094 -0.000000865 30 6 -0.000000077 0.000001333 -0.000001443 31 6 -0.000000570 0.000002024 -0.000001118 32 1 0.000000395 -0.000001436 -0.000001951 33 1 0.000000196 -0.000001401 0.000001591 34 1 0.000000451 -0.000002592 0.000001033 35 1 -0.000000246 0.000002036 -0.000002398 36 1 -0.000000122 0.000001484 -0.000002665 37 1 0.000000128 0.000000701 -0.000004023 38 1 -0.000000418 0.000001541 0.000001900 39 1 -0.000000614 0.000002895 0.000000850 40 1 0.000000331 -0.000001597 0.000000086 41 1 -0.000000783 0.000003483 0.000001003 42 1 0.000000411 -0.000003138 0.000003443 43 1 0.000000893 -0.000003718 -0.000002090 44 1 -0.000000574 0.000001010 0.000006214 45 1 0.000000630 -0.000002371 -0.000002441 46 1 -0.000000338 0.000001954 -0.000000735 47 1 0.000000329 -0.000000990 -0.000002199 48 1 -0.000000668 0.000003378 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000032 Search for a local minimum. Step number 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 18 35 DE= -5.73D-11 DEPred=-9.71D-11 R= 5.90D-01 Trust test= 5.90D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00252 0.00294 0.00453 0.00548 Eigenvalues --- 0.00769 0.00944 0.01305 0.01466 0.01503 Eigenvalues --- 0.01574 0.01818 0.01917 0.02088 0.02102 Eigenvalues --- 0.02148 0.02153 0.02181 0.02187 0.02194 Eigenvalues --- 0.02199 0.02207 0.02215 0.02219 0.02238 Eigenvalues --- 0.02266 0.02274 0.02282 0.02305 0.02488 Eigenvalues --- 0.02504 0.02519 0.02777 0.02822 0.04055 Eigenvalues --- 0.04889 0.05127 0.05354 0.05640 0.05690 Eigenvalues --- 0.05720 0.05824 0.06713 0.07023 0.07131 Eigenvalues --- 0.07797 0.08474 0.08707 0.09230 0.12442 Eigenvalues --- 0.14423 0.14908 0.15826 0.15953 0.15979 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16008 Eigenvalues --- 0.16033 0.16049 0.16095 0.16280 0.17248 Eigenvalues --- 0.17627 0.19558 0.20371 0.20529 0.22108 Eigenvalues --- 0.22477 0.22749 0.23311 0.23836 0.24060 Eigenvalues --- 0.24292 0.24449 0.24914 0.24949 0.25000 Eigenvalues --- 0.25386 0.25850 0.25972 0.26960 0.27725 Eigenvalues --- 0.28332 0.29010 0.29822 0.30916 0.31625 Eigenvalues --- 0.32726 0.33811 0.33988 0.34157 0.34551 Eigenvalues --- 0.34570 0.34617 0.34832 0.34932 0.35176 Eigenvalues --- 0.35477 0.35498 0.35557 0.35605 0.35641 Eigenvalues --- 0.35664 0.35749 0.35906 0.36129 0.36371 Eigenvalues --- 0.37375 0.39943 0.40886 0.41937 0.42547 Eigenvalues --- 0.42973 0.43282 0.44223 0.45920 0.46032 Eigenvalues --- 0.46722 0.46752 0.47276 0.47529 0.47648 Eigenvalues --- 0.48035 0.49398 0.49577 0.50416 0.52475 Eigenvalues --- 0.52935 0.53302 0.54905 0.56664 0.60532 Eigenvalues --- 0.64219 0.65682 1.29722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.13843726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18056831D-03 Quartic linear search produced a step of -0.02436. Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 0.00000 0.00000 0.00000 3.29672 R2 3.24140 0.00000 -0.00000 0.00000 0.00000 3.24140 R3 2.55381 -0.00000 0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 -0.00000 -0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 -0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 -0.00000 -0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 0.00000 0.00000 0.00000 0.00000 2.53493 R10 2.44974 0.00000 0.00000 0.00000 0.00000 2.44974 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49984 -0.00000 -0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02107 -0.00000 0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 -0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 -0.00000 -0.00000 0.00000 -0.00000 3.13519 D106 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D107 -0.00634 0.00000 -0.00000 0.00000 0.00000 -0.00634 D108 3.13814 0.00000 -0.00000 0.00000 0.00000 3.13814 D109 -0.00443 0.00000 -0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12438 0.00000 -0.00000 0.00000 0.00000 3.12438 D112 -0.01067 0.00000 -0.00000 0.00000 0.00000 -0.01067 D113 0.00105 0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13411 0.00000 -0.00000 0.00000 0.00000 3.13411 D120 -0.00436 0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 -0.00000 -0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.488800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757957 -1.550496 2.613079 2 9 0 -3.555533 -0.924593 1.740336 3 9 0 -6.938702 -0.986793 -1.491435 4 8 0 -0.783471 0.307002 -1.221677 5 7 0 -2.204021 2.004673 0.784600 6 7 0 1.569263 -1.036859 0.238646 7 7 0 -1.994845 2.742661 -0.325165 8 7 0 -3.830024 3.466236 0.764802 9 7 0 8.696986 0.780057 -1.731296 10 6 0 -1.506693 -0.179412 -0.116585 11 6 0 -0.867535 -1.537748 0.291082 12 6 0 -1.387936 0.834112 1.047084 13 6 0 -2.976262 -0.397488 -0.489794 14 6 0 -0.783510 -2.491091 -0.903613 15 6 0 0.498788 -1.349387 0.899649 16 6 0 -3.934642 -0.764498 0.453098 17 6 0 -3.420254 -0.237409 -1.803049 18 6 0 2.669192 -0.932578 1.066592 19 6 0 -5.270050 -0.968636 0.152788 20 6 0 -4.751997 -0.433220 -2.158170 21 6 0 -3.306903 2.438532 1.412969 22 6 0 2.416328 -1.173611 2.389625 23 6 0 -5.651780 -0.795566 -1.169032 24 6 0 3.973987 -0.574157 0.479384 25 6 0 -2.993716 3.608030 -0.292528 26 6 0 5.158158 -0.666367 1.223077 27 6 0 4.034403 -0.132094 -0.848526 28 6 0 6.375433 -0.316924 0.660519 29 6 0 5.247228 0.218358 -1.422469 30 6 0 6.421101 0.127611 -0.666487 31 6 0 7.681773 0.489000 -1.256213 32 1 0 -1.519404 -1.969311 1.057793 33 1 0 -0.343638 1.144390 1.132063 34 1 0 -1.719076 0.407368 1.993693 35 1 0 -0.125269 -2.073256 -1.666042 36 1 0 -1.773598 -2.651029 -1.336472 37 1 0 -0.383509 -3.455299 -0.582986 38 1 0 -1.026643 1.241825 -1.341593 39 1 0 -2.695042 0.039597 -2.559096 40 1 0 -5.980302 -1.249258 0.920245 41 1 0 -5.093540 -0.309968 -3.178703 42 1 0 -3.674994 1.985454 2.323019 43 1 0 3.095639 -1.143280 3.228583 44 1 0 -3.115248 4.364811 -1.054109 45 1 0 5.135408 -1.024823 2.246374 46 1 0 3.117565 -0.064909 -1.422072 47 1 0 7.289620 -0.391481 1.238423 48 1 0 5.290907 0.562637 -2.449630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445181 0.000000 3 F 8.740902 4.679107 0.000000 4 O 4.531187 4.239655 6.295518 0.000000 5 N 4.975528 3.364613 6.045362 2.987506 0.000000 6 N 2.561244 5.341461 8.682232 3.077964 4.877156 7 N 5.885780 4.488964 6.301645 2.864192 1.349059 8 N 7.045091 4.506262 5.880812 4.817504 2.186423 9 N 9.345226 12.848435 15.737027 9.505922 11.254393 10 C 3.802575 2.863773 5.661166 1.407436 2.463458 11 C 2.834441 3.114743 6.351376 2.387176 3.818180 12 C 3.569812 2.876129 6.369519 2.406345 1.450898 13 C 4.990155 2.363657 4.129345 2.416670 2.826803 14 C 3.953222 4.138658 6.363555 2.816112 5.007974 15 C 1.744551 4.162297 7.820806 2.981247 4.309075 16 C 5.225304 1.351420 3.585387 3.725972 3.282263 17 C 6.219633 3.611939 3.610838 2.754452 3.633467 18 C 2.535008 6.261086 9.942739 4.323611 5.696943 19 C 6.536702 2.337054 2.342690 4.862695 4.317440 20 C 7.373786 4.107472 2.352160 4.144171 4.592973 21 C 5.820284 3.388156 5.775671 4.225221 1.341429 22 C 1.715275 6.012213 10.129862 5.047021 5.833114 23 C 7.480576 3.588220 1.340403 4.991880 4.852325 24 C 3.981048 7.642413 11.096899 5.128689 6.701589 25 C 7.009137 4.999285 6.173547 4.079863 2.086762 26 C 4.698463 8.732848 12.401825 6.498247 7.844003 27 C 4.972894 8.058374 11.025102 4.852211 6.793438 28 C 6.073733 10.007965 13.503549 7.428449 8.888883 29 C 6.290314 9.423284 12.245572 6.034692 7.973906 30 C 6.755946 10.316645 13.431559 7.228158 8.945487 31 C 8.189639 11.715571 14.696652 8.467271 10.207404 32 H 2.789390 2.388120 6.068994 3.304418 4.041767 33 H 3.266395 3.868715 7.410772 2.536683 2.078903 34 H 3.217541 2.282736 6.429175 3.350229 2.061179 35 H 4.400483 4.968858 6.901721 2.509247 5.191952 36 H 4.818599 3.952546 5.428811 3.121454 5.134176 37 H 3.891792 4.675899 7.063239 3.837031 5.915728 38 H 5.159583 4.537284 6.319939 0.973348 2.547322 39 H 6.418956 4.489457 4.494666 2.348254 3.909338 40 H 6.954177 2.580206 2.608374 5.832395 4.986659 41 H 8.326084 5.190392 2.590287 4.773605 5.423527 42 H 5.677865 2.970214 5.834047 4.872677 2.128583 43 H 2.451413 6.819149 11.090134 6.079114 6.630917 44 H 7.964977 5.998381 6.591640 4.683063 3.127529 45 H 4.424125 8.706237 12.639493 6.988151 8.073527 46 H 4.904810 7.434388 10.098673 3.923845 6.121425 47 H 6.774630 10.869842 14.500057 8.468457 9.801874 48 H 7.116459 9.900867 12.364555 6.202523 8.289370 6 7 8 9 10 6 N 0.000000 7 N 5.225468 0.000000 8 N 7.050319 2.253768 0.000000 9 N 7.614873 10.961034 13.052664 0.000000 10 C 3.212928 2.969901 4.411968 10.375111 0.000000 11 C 2.488297 4.469060 5.834433 10.047005 1.555568 12 C 3.591535 2.427749 3.601605 10.460782 1.547727 13 C 4.647711 3.294059 4.151058 11.797994 1.531822 14 C 2.992505 5.403156 6.895984 10.063065 2.546815 15 C 1.296346 4.946032 6.476652 8.869434 2.534467 16 C 5.514811 4.082728 4.243490 12.911826 2.561602 17 C 5.450038 3.618944 4.525346 12.160094 2.551322 18 C 1.380657 6.098985 7.853690 6.862623 4.405131 19 C 6.840192 4.972840 4.702800 14.201612 3.854646 20 C 6.787299 4.587811 4.959794 13.510344 3.842459 21 C 6.101997 2.198887 1.322857 12.519197 3.526178 22 C 2.315800 6.493514 7.948908 7.761795 4.760211 23 C 7.360926 5.157939 5.022097 14.445962 4.320768 24 C 2.460639 6.875721 8.792544 5.387738 5.527101 25 C 6.532833 1.321995 1.355530 12.113629 4.072703 26 C 3.739858 8.073659 9.903324 4.831539 6.815574 27 C 2.842088 6.699997 8.797728 4.832285 5.589429 28 C 4.878069 8.966281 10.884601 3.509095 7.921535 29 C 4.226382 7.747503 9.885817 3.508804 6.890501 30 C 5.071055 8.819475 10.875687 2.595988 7.952771 31 C 6.475001 9.979117 12.061091 1.158048 9.282965 32 H 3.328713 4.933690 5.913542 10.941329 2.140809 33 H 3.035660 2.721115 4.204846 9.490229 2.159692 34 H 3.997393 3.302536 3.914454 11.068368 2.200611 35 H 2.751981 5.337258 7.093672 9.272424 2.809946 36 H 4.032525 5.492138 6.787132 11.025487 2.769161 37 H 3.215159 6.409180 7.848735 10.085249 3.494353 38 H 3.798458 2.055006 4.152571 9.742385 1.936752 39 H 5.212524 3.575931 4.906968 11.446040 2.725068 40 H 7.583246 5.776706 5.184953 15.052295 4.715164 41 H 7.523269 5.202224 5.604232 13.909053 4.717953 42 H 6.401657 3.226321 2.155177 13.075028 3.916612 43 H 3.358701 7.324117 8.676559 7.724941 5.770672 44 H 7.265941 2.101912 2.150995 12.362763 4.910841 45 H 4.092494 8.464471 10.136254 5.635981 7.100408 46 H 2.469800 5.934846 8.094467 5.651506 4.806367 47 H 5.842821 9.923152 11.779337 3.488898 8.902592 48 H 4.861672 7.896078 10.097269 3.487785 7.225033 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902246 3.059833 0.000000 15 C 1.507538 2.889486 3.861688 2.489886 0.000000 16 C 3.167224 3.064977 1.393640 3.840758 4.494085 17 C 3.548611 3.660838 1.395491 3.583362 4.888758 18 C 3.670979 4.425139 5.880460 4.269874 2.216361 19 C 4.441300 4.372697 2.449609 4.854162 5.829430 20 C 4.723120 4.816294 2.436799 4.643020 6.144946 21 C 4.797911 2.527939 3.431158 6.002937 5.393989 22 C 3.914107 4.506195 6.162260 4.777043 2.434725 23 C 5.056853 5.074188 2.788947 5.161909 6.512729 24 C 4.940071 5.572766 7.019721 5.312353 3.585333 25 C 5.598239 3.473861 4.010411 6.515958 6.180198 26 C 6.159293 6.718166 8.317151 6.569311 4.720259 27 C 5.225282 5.824831 7.024853 5.364717 4.127771 28 C 7.354420 7.857749 9.422522 7.643558 5.971443 29 C 6.588665 7.106564 8.299093 6.631752 5.513415 30 C 7.537545 8.025991 9.413681 7.669437 6.301437 31 C 8.921463 9.363968 10.722266 8.981442 7.721573 32 H 1.095000 2.806524 2.643498 2.158914 2.117171 33 H 2.859298 1.092727 3.455216 4.189772 2.642465 34 H 2.721669 1.089877 2.897588 4.203657 3.033486 35 H 2.160570 4.172310 3.509974 1.090488 2.737920 36 H 2.170087 4.239844 2.691042 1.092346 3.443580 37 H 2.162239 4.697344 4.010144 1.092017 2.722410 38 H 3.227534 2.450009 2.685876 3.766378 3.750265 39 H 3.735145 3.917182 2.133574 3.577562 4.908435 40 H 5.159405 5.044437 3.426073 5.645817 6.479896 41 H 5.604103 5.735651 3.423559 5.339446 6.999105 42 H 4.942019 2.860811 3.752141 6.229871 5.528798 43 H 4.948866 5.363904 7.158947 5.825757 3.494289 44 H 6.457705 4.456956 4.797631 7.243137 7.037789 45 H 6.334160 6.888247 8.583668 6.863378 4.839138 46 H 4.580958 5.215794 6.173693 4.623154 3.728038 47 H 8.291596 8.765767 10.410337 8.612324 6.866423 48 H 7.060421 7.543716 8.550374 6.972372 6.151253 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634399 6.767529 0.000000 19 C 1.383898 2.789576 7.991740 0.000000 20 C 2.756181 1.392118 8.106941 2.428080 0.000000 21 C 3.402177 4.185247 6.870086 4.129261 4.805028 22 C 6.652242 7.247115 1.368376 8.007863 8.521473 23 C 2.362379 2.386048 8.617155 1.386679 1.385388 24 C 7.910963 7.745818 1.475049 9.258212 9.116981 25 C 4.534346 4.153433 7.384636 5.130874 4.785799 26 C 9.125870 9.106623 2.508048 10.487345 10.473698 27 C 8.099373 7.516257 2.484402 9.395493 8.888570 28 C 10.321870 10.101039 3.778909 11.674751 11.479470 29 C 9.422871 8.687797 3.763821 10.700632 10.047404 30 C 10.454222 9.913490 4.266660 11.770981 11.286176 31 C 11.808222 11.139197 5.704584 13.109528 12.500506 32 H 2.765972 3.846704 4.315001 3.985941 4.811616 33 H 4.123124 4.470998 3.659950 5.449164 5.722597 34 H 2.942012 4.210107 4.681011 4.229863 5.209910 35 H 4.551365 3.774391 4.071542 5.567504 4.933408 36 H 3.381076 2.958839 5.335370 4.156142 3.803252 37 H 4.574322 4.589683 4.290013 5.532010 5.540564 38 H 3.962664 2.851394 4.917986 5.012566 4.165433 39 H 3.355069 1.083638 6.547193 3.873179 2.148339 40 H 2.153589 3.872211 8.656527 1.082680 3.413398 41 H 3.839221 2.167388 8.869621 3.400563 1.083203 42 H 3.335604 4.693661 7.095225 3.997594 5.204899 43 H 7.567804 8.282198 2.213698 8.914919 9.544983 44 H 5.408594 4.672726 8.125235 5.877536 5.188352 45 H 9.249293 9.498273 2.735437 10.614133 10.840239 46 H 7.330711 6.551182 2.673450 8.581899 7.912490 47 H 11.257883 11.134437 4.655177 12.619708 12.511560 48 H 9.762063 8.771686 4.633884 10.984134 10.096366 21 22 23 24 25 21 C 0.000000 22 C 6.837895 0.000000 23 C 4.756529 8.826173 0.000000 24 C 7.934686 2.536665 9.768402 0.000000 25 C 2.091538 7.702377 5.217779 8.163052 0.000000 26 C 9.018521 3.022542 11.072201 1.401372 9.328482 27 C 8.100448 3.766769 9.714168 1.400862 7.980735 28 C 10.094868 4.404343 12.174983 2.421967 10.202673 29 C 9.281274 4.948094 10.949003 2.422038 8.982194 30 C 10.212667 5.203000 12.118551 2.791750 10.044499 31 C 11.475026 6.616745 13.395572 4.229690 11.163473 32 H 4.769736 4.230473 4.838693 5.697224 5.924837 33 H 3.245713 3.817330 6.102035 4.692684 3.888688 34 H 2.642738 4.444977 5.188067 5.972226 4.134700 35 H 6.321341 4.870063 5.694017 4.863543 6.510879 36 H 5.984487 5.798452 4.302450 6.375379 6.461758 37 H 6.875123 4.677777 5.930624 5.330795 7.535792 38 H 3.770850 5.622310 5.056939 5.623171 3.250975 39 H 4.680445 7.217188 3.372251 7.354250 4.237954 40 H 4.581445 8.524565 2.163062 9.986891 5.829558 41 H 5.641788 9.388837 2.141545 9.781178 5.299997 42 H 1.081185 6.862094 4.882231 8.273906 3.152456 43 H 7.557671 1.079924 9.796799 2.941682 8.488429 44 H 3.135883 8.551711 5.751234 8.775093 1.080506 45 H 9.163079 2.726913 11.317287 2.162002 9.694948 46 H 7.455097 4.031127 8.803369 2.146701 7.219011 47 H 10.969310 5.068133 13.169623 3.406308 11.139430 48 H 9.610463 5.890344 11.100768 3.406714 9.086391 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805499 6.152576 8.075684 7.531594 8.391773 33 H 5.792830 4.971860 6.892294 6.216185 7.073212 34 H 7.003078 6.439856 8.235474 7.761139 8.568390 35 H 6.183926 4.662544 7.124376 5.845901 6.978388 36 H 7.651105 6.349488 8.708773 7.585037 8.678872 37 H 6.461430 5.534632 7.555065 6.775374 7.690705 38 H 6.962075 5.267349 7.824889 6.357318 7.560829 39 H 8.745053 6.945571 9.631539 8.025181 9.310949 40 H 11.157811 10.230881 12.393583 11.562856 12.578088 41 H 11.162436 9.422352 12.094504 10.502141 11.793628 42 H 9.287982 8.601019 10.443943 9.836532 10.692048 43 H 2.916073 4.304253 4.246748 5.302422 5.276878 44 H 9.947239 8.448783 10.720617 9.341294 10.442513 45 H 1.084502 3.404054 2.133945 3.875360 3.386129 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.800999 0.000000 33 H 8.398847 3.329125 0.000000 34 H 9.947086 2.562105 1.782536 0.000000 35 H 8.226970 3.061649 4.269699 4.699721 0.000000 36 H 9.963447 2.502371 4.748016 4.521810 1.777477 37 H 9.003305 2.488086 4.909188 4.831481 1.774751 38 H 8.741313 4.038721 2.568067 3.507124 3.450726 39 H 10.467940 4.301129 4.513792 4.670723 3.444622 40 H 13.943128 4.520731 6.127511 4.696249 6.453624 41 H 12.943838 5.785824 6.577190 6.217335 5.484619 42 H 12.001102 4.678411 3.636440 2.534646 6.707182 43 H 6.618939 5.166555 4.632220 5.206817 5.932661 44 H 11.473379 6.864980 4.778313 5.186497 7.124826 45 H 4.587346 6.825783 5.997260 7.007066 6.639348 46 H 4.600687 5.592670 4.468327 5.939999 3.822167 47 H 2.674367 8.951038 7.786967 9.075527 8.139095 48 H 2.673183 8.068031 6.701871 8.301030 6.074283 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963872 4.801259 0.000000 39 H 3.095695 4.632762 2.389816 0.000000 40 H 4.975348 6.200840 5.988334 4.955794 0.000000 41 H 4.460537 6.230188 4.724689 2.501780 4.297672 42 H 6.205172 6.991461 4.582154 5.346187 4.212550 43 H 6.842698 5.654906 6.600641 8.272147 9.365488 44 H 7.148549 8.296895 3.768017 4.598808 6.604875 45 H 7.950830 6.661151 7.482117 9.248863 11.196785 46 H 5.533428 4.945334 4.346090 5.923694 9.468914 47 H 9.689044 8.460581 8.859143 10.691139 13.301423 48 H 7.840536 7.199109 6.449844 8.003808 11.902907 41 42 43 44 45 41 H 0.000000 42 H 6.127820 0.000000 43 H 10.431221 7.513355 0.000000 44 H 5.502826 4.168891 9.341073 0.000000 45 H 11.600597 9.310791 2.267030 10.393011 0.000000 46 H 8.400480 8.023002 4.774093 7.655441 4.295418 47 H 13.147635 11.271599 4.702703 11.667875 2.461243 48 H 10.446518 10.256217 6.322299 9.330994 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617378 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6559466986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1473 493. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000000742 -0.000003066 -0.000001911 2 9 0.000000479 -0.000002416 -0.000000167 3 9 -0.000000304 0.000001288 0.000000631 4 8 -0.000000320 0.000001391 0.000000679 5 7 0.000000034 -0.000001189 0.000003140 6 7 0.000000208 -0.000000196 -0.000001611 7 7 -0.000000357 0.000000115 0.000003864 8 7 -0.000000044 -0.000001222 0.000005280 9 7 -0.000000451 0.000002774 -0.000001137 10 6 0.000000072 -0.000000010 0.000000262 11 6 0.000000129 -0.000000469 -0.000001597 12 6 0.000000178 -0.000001390 0.000001467 13 6 -0.000000150 0.000000338 0.000000382 14 6 -0.000000039 0.000000992 -0.000002777 15 6 0.000000318 -0.000001126 -0.000001670 16 6 0.000000174 -0.000000880 0.000000214 17 6 -0.000000471 0.000001947 0.000000625 18 6 0.000000260 -0.000001057 -0.000001666 19 6 0.000000113 -0.000000597 0.000000221 20 6 -0.000000491 0.000002263 0.000000766 21 6 0.000000197 -0.000001979 0.000003908 22 6 0.000000707 -0.000002868 -0.000001940 23 6 -0.000000232 0.000000964 0.000000555 24 6 0.000000149 -0.000000289 -0.000001575 25 6 -0.000000371 0.000000229 0.000005369 26 6 0.000000402 -0.000001169 -0.000001982 27 6 -0.000000211 0.000001357 -0.000001109 28 6 0.000000188 -0.000000355 -0.000001950 29 6 -0.000000283 0.000002141 -0.000000865 30 6 -0.000000081 0.000001316 -0.000001401 31 6 -0.000000553 0.000002029 -0.000001120 32 1 0.000000427 -0.000001425 -0.000001911 33 1 0.000000214 -0.000001442 0.000001601 34 1 0.000000466 -0.000002610 0.000001029 35 1 -0.000000261 0.000002005 -0.000002392 36 1 -0.000000116 0.000001481 -0.000002676 37 1 0.000000119 0.000000666 -0.000004024 38 1 -0.000000437 0.000001551 0.000001889 39 1 -0.000000620 0.000002909 0.000000841 40 1 0.000000327 -0.000001600 0.000000080 41 1 -0.000000777 0.000003480 0.000001000 42 1 0.000000442 -0.000003120 0.000003447 43 1 0.000000886 -0.000003740 -0.000002087 44 1 -0.000000581 0.000001037 0.000006222 45 1 0.000000635 -0.000002410 -0.000002451 46 1 -0.000000363 0.000001971 -0.000000743 47 1 0.000000327 -0.000001014 -0.000002197 48 1 -0.000000680 0.000003394 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000043 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 18 36 DE= 1.50D-11 DEPred=-1.49D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00242 0.00355 0.00516 0.00544 Eigenvalues --- 0.00772 0.00945 0.01274 0.01461 0.01505 Eigenvalues --- 0.01584 0.01818 0.01919 0.02089 0.02102 Eigenvalues --- 0.02148 0.02154 0.02182 0.02188 0.02193 Eigenvalues --- 0.02199 0.02208 0.02215 0.02223 0.02238 Eigenvalues --- 0.02264 0.02273 0.02282 0.02305 0.02480 Eigenvalues --- 0.02503 0.02515 0.02801 0.02830 0.04058 Eigenvalues --- 0.04888 0.05076 0.05350 0.05639 0.05687 Eigenvalues --- 0.05720 0.05819 0.06693 0.06937 0.07019 Eigenvalues --- 0.07771 0.08461 0.08657 0.09224 0.12403 Eigenvalues --- 0.14274 0.14909 0.15724 0.15947 0.15979 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16007 Eigenvalues --- 0.16031 0.16049 0.16091 0.16275 0.17225 Eigenvalues --- 0.17605 0.19521 0.20397 0.20581 0.22108 Eigenvalues --- 0.22475 0.22745 0.23272 0.23795 0.24081 Eigenvalues --- 0.24266 0.24493 0.24900 0.24938 0.25000 Eigenvalues --- 0.25394 0.25833 0.25963 0.26950 0.27740 Eigenvalues --- 0.28271 0.29052 0.29774 0.30980 0.31594 Eigenvalues --- 0.32627 0.33753 0.33935 0.34136 0.34554 Eigenvalues --- 0.34570 0.34620 0.34818 0.34934 0.35161 Eigenvalues --- 0.35476 0.35498 0.35549 0.35615 0.35636 Eigenvalues --- 0.35655 0.35745 0.35905 0.36127 0.36364 Eigenvalues --- 0.37296 0.39886 0.40877 0.41943 0.42478 Eigenvalues --- 0.42851 0.43322 0.44208 0.45904 0.46001 Eigenvalues --- 0.46668 0.46737 0.47267 0.47516 0.47648 Eigenvalues --- 0.48038 0.49310 0.49494 0.50289 0.52483 Eigenvalues --- 0.52927 0.53297 0.54906 0.56646 0.60435 Eigenvalues --- 0.63961 0.65704 1.29672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.77077362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45139196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 0.00000 0.00000 0.00000 3.29672 R2 3.24140 -0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55381 -0.00000 0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 0.00000 0.00000 0.00000 0.00000 2.74180 R9 2.53493 -0.00000 0.00000 0.00000 0.00000 2.53493 R10 2.44974 0.00000 0.00000 0.00000 0.00000 2.44974 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49984 0.00000 0.00000 0.00000 0.00000 2.49984 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 0.00000 0.00000 -0.00000 -0.00000 2.64821 R41 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71731 -0.00000 0.00000 -0.00000 -0.00000 2.71731 A1 1.56115 -0.00000 0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 -0.00000 0.00000 0.00000 0.00000 1.87578 A3 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26352 0.00000 0.00000 -0.00000 -0.00000 2.26352 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94882 -0.00000 0.00000 -0.00000 -0.00000 1.94882 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92104 0.00000 0.00000 -0.00000 -0.00000 1.92104 A19 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A22 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87772 -0.00000 0.00000 0.00000 0.00000 1.87772 A24 1.89414 -0.00000 0.00000 -0.00000 -0.00000 1.89414 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91134 0.00000 0.00000 -0.00000 -0.00000 1.91134 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11552 -0.00000 0.00000 0.00000 0.00000 2.11552 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91862 -0.00000 0.00000 -0.00000 -0.00000 1.91862 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11381 -0.00000 0.00000 0.00000 0.00000 2.11381 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 A44 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A47 2.20330 -0.00000 0.00000 -0.00000 -0.00000 2.20330 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12640 0.00000 0.00000 -0.00000 -0.00000 2.12640 A51 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 A52 2.12464 0.00000 0.00000 -0.00000 -0.00000 2.12464 A53 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21849 -0.00000 0.00000 0.00000 0.00000 2.21849 A57 1.92125 0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25227 -0.00000 0.00000 -0.00000 -0.00000 2.25227 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13464 0.00000 0.00000 -0.00000 -0.00000 2.13464 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08540 0.00000 0.00000 -0.00000 -0.00000 2.08540 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10249 -0.00000 0.00000 0.00000 0.00000 2.10249 A77 2.09385 0.00000 0.00000 -0.00000 -0.00000 2.09385 A78 2.08716 0.00000 0.00000 -0.00000 -0.00000 2.08716 A79 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A81 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12661 0.00000 0.00000 -0.00001 -0.00001 3.12661 D5 -2.90023 0.00000 0.00000 0.00000 0.00000 -2.90023 D6 -0.82137 -0.00000 0.00000 0.00000 0.00000 -0.82136 D7 1.30070 0.00000 0.00000 0.00000 0.00000 1.30070 D8 3.02895 0.00000 0.00000 -0.00000 -0.00000 3.02895 D9 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D10 -1.01988 0.00000 0.00000 0.00000 0.00000 -1.01988 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0.00804 -0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00001 0.00001 -3.12058 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12438 0.00000 0.00000 -0.00001 -0.00001 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.360171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757955 -1.550506 2.613084 2 9 0 -3.555525 -0.924568 1.740350 3 9 0 -6.938713 -0.986796 -1.491400 4 8 0 -0.783474 0.306973 -1.221695 5 7 0 -2.204000 2.004679 0.784567 6 7 0 1.569258 -1.036863 0.238651 7 7 0 -1.994826 2.742651 -0.325209 8 7 0 -3.829997 3.466249 0.764756 9 7 0 8.696973 0.780105 -1.731273 10 6 0 -1.506692 -0.179423 -0.116593 11 6 0 -0.867539 -1.537758 0.291088 12 6 0 -1.387922 0.834115 1.047062 13 6 0 -2.976265 -0.397497 -0.489790 14 6 0 -0.783515 -2.491111 -0.903600 15 6 0 0.498784 -1.349394 0.899654 16 6 0 -3.934641 -0.764488 0.453113 17 6 0 -3.420263 -0.237434 -1.803045 18 6 0 2.669188 -0.932584 1.066596 19 6 0 -5.270052 -0.968624 0.152813 20 6 0 -4.752009 -0.433242 -2.158155 21 6 0 -3.306879 2.438552 1.412935 22 6 0 2.416326 -1.173621 2.389628 23 6 0 -5.651788 -0.795571 -1.169007 24 6 0 3.973981 -0.574155 0.479390 25 6 0 -2.993693 3.608025 -0.292579 26 6 0 5.158163 -0.666459 1.223053 27 6 0 4.034383 -0.131988 -0.848486 28 6 0 6.375438 -0.317003 0.660499 29 6 0 5.247206 0.218478 -1.422424 30 6 0 6.421091 0.127638 -0.666472 31 6 0 7.681762 0.489038 -1.256193 32 1 0 -1.519410 -1.969312 1.057801 33 1 0 -0.343622 1.144388 1.132030 34 1 0 -1.719058 0.407387 1.993679 35 1 0 -0.125270 -2.073286 -1.666030 36 1 0 -1.773602 -2.651048 -1.336460 37 1 0 -0.383519 -3.455318 -0.582962 38 1 0 -1.026641 1.241796 -1.341622 39 1 0 -2.695054 0.039558 -2.559100 40 1 0 -5.980301 -1.249232 0.920277 41 1 0 -5.093557 -0.310003 -3.178688 42 1 0 -3.674967 1.985488 2.322993 43 1 0 3.095638 -1.143285 3.228586 44 1 0 -3.115223 4.364797 -1.054170 45 1 0 5.135423 -1.025003 2.246319 46 1 0 3.117535 -0.064733 -1.422008 47 1 0 7.289635 -0.391634 1.238378 48 1 0 5.290875 0.562839 -2.449558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445174 0.000000 3 F 8.740896 4.679107 0.000000 4 O 4.531199 4.239655 6.295518 0.000000 5 N 4.975539 3.364614 6.045366 2.987505 0.000000 6 N 2.561245 5.341452 8.682232 3.077962 4.877139 7 N 5.885794 4.488966 6.301650 2.864191 1.349059 8 N 7.045102 4.506262 5.880813 4.817501 2.186423 9 N 9.345223 12.848416 15.737031 9.505914 11.254344 10 C 3.802582 2.863773 5.661166 1.407436 2.463459 11 C 2.834442 3.114745 6.351376 2.387176 3.818181 12 C 3.569822 2.876129 6.369520 2.406345 1.450898 13 C 4.990156 2.363657 4.129345 2.416670 2.826805 14 C 3.953218 4.138668 6.363563 2.816107 5.007975 15 C 1.744551 4.162291 7.820804 2.981251 4.309071 16 C 5.225300 1.351420 3.585387 3.725972 3.282265 17 C 6.219635 3.611939 3.610838 2.754452 3.633470 18 C 2.535007 6.261075 9.942738 4.323615 5.696930 19 C 6.536695 2.337053 2.342690 4.862695 4.317443 20 C 7.373785 4.107472 2.352160 4.144171 4.592976 21 C 5.820294 3.388156 5.775672 4.225219 1.341430 22 C 1.715275 6.012204 10.129858 5.047032 5.833114 23 C 7.480572 3.588220 1.340402 4.991880 4.852329 24 C 3.981047 7.642400 11.096899 5.128689 6.701565 25 C 7.009150 4.999286 6.173551 4.079861 2.086763 26 C 4.698463 8.732845 12.401826 6.498262 7.844023 27 C 4.972890 8.058347 11.025102 4.852187 6.793352 28 C 6.073733 10.007959 13.503551 7.428460 8.888890 29 C 6.290310 9.423257 12.245573 6.034669 7.973820 30 C 6.755943 10.316628 13.431561 7.228153 8.945446 31 C 8.189636 11.715553 14.696656 8.467264 10.207358 32 H 2.789390 2.388122 6.068988 3.304418 4.041772 33 H 3.266412 3.868715 7.410773 2.536682 2.078903 34 H 3.217546 2.282738 6.429177 3.350229 2.061180 35 H 4.400478 4.968866 6.901736 2.509243 5.191950 36 H 4.818596 3.952562 5.428822 3.121444 5.134179 37 H 3.891784 4.675906 7.063245 3.837027 5.915729 38 H 5.159596 4.537284 6.319940 0.973348 2.547321 39 H 6.418961 4.489457 4.494666 2.348255 3.909340 40 H 6.954169 2.580207 2.608374 5.832395 4.986662 41 H 8.326083 5.190392 2.590287 4.773605 5.423531 42 H 5.677870 2.970214 5.834047 4.872675 2.128583 43 H 2.451415 6.819139 11.090129 6.079125 6.630918 44 H 7.964990 5.998383 6.591646 4.683060 3.127529 45 H 4.424126 8.706243 12.639492 6.988177 8.073588 46 H 4.904805 7.434350 10.098670 3.923794 6.121289 47 H 6.774632 10.869843 14.500061 8.468476 9.801906 48 H 7.116455 9.900833 12.364556 6.202485 8.289247 6 7 8 9 10 6 N 0.000000 7 N 5.225453 0.000000 8 N 7.050302 2.253768 0.000000 9 N 7.614874 10.960984 13.052606 0.000000 10 C 3.212922 2.969901 4.411967 10.375098 0.000000 11 C 2.488297 4.469060 5.834433 10.047006 1.555568 12 C 3.591518 2.427750 3.601605 10.460744 1.547727 13 C 4.647708 3.294061 4.151058 11.797987 1.531821 14 C 2.992509 5.403154 6.895985 10.063078 2.546815 15 C 1.296347 4.946030 6.476648 8.869434 2.534467 16 C 5.514806 4.082731 4.243491 12.911816 2.561602 17 C 5.450039 3.618947 4.525345 12.160097 2.551322 18 C 1.380657 6.098975 7.853677 6.862622 4.405128 19 C 6.840188 4.972843 4.702801 14.201606 3.854646 20 C 6.787301 4.587816 4.959794 13.510350 3.842459 21 C 6.101980 2.198887 1.322857 12.519144 3.526177 22 C 2.315800 6.493519 7.948909 7.761792 4.760214 23 C 7.360926 5.157944 5.022098 14.445963 4.320769 24 C 2.460640 6.875699 8.792518 5.387737 5.527095 25 C 6.532818 1.321995 1.355530 12.113572 4.072703 26 C 3.739851 8.073686 9.903350 4.831539 6.815581 27 C 2.842095 6.699905 8.797632 4.832285 5.589403 28 C 4.878065 8.966294 10.884612 3.509095 7.921538 29 C 4.226388 7.747410 9.885717 3.508804 6.890476 30 C 5.071055 8.819434 10.875641 2.595988 7.952760 31 C 6.475001 9.979071 12.061037 1.158048 9.282953 32 H 3.328714 4.933693 5.913545 10.941330 2.140809 33 H 3.035637 2.721115 4.204848 9.490183 2.159691 34 H 3.997375 3.302536 3.914455 11.068329 2.200612 35 H 2.751982 5.337255 7.093671 9.272436 2.809946 36 H 4.032527 5.492136 6.787135 11.025499 2.769160 37 H 3.215168 6.409178 7.848736 10.085274 3.494353 38 H 3.798453 2.055004 4.152568 9.742364 1.936752 39 H 5.212527 3.575933 4.906967 11.446047 2.725068 40 H 7.583242 5.776710 5.184955 15.052286 4.715164 41 H 7.523273 5.202228 5.604232 13.909065 4.717953 42 H 6.401640 3.226320 2.155178 13.074974 3.916611 43 H 3.358701 7.324123 8.676560 7.724933 5.770675 44 H 7.265926 2.101911 2.150996 12.362704 4.910841 45 H 4.092482 8.464539 10.136327 5.635982 7.100426 46 H 2.469816 5.934695 8.094318 5.651506 4.806323 47 H 5.842815 9.923193 11.779380 3.488897 8.902603 48 H 4.861681 7.895941 10.097124 3.487785 7.224998 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902245 3.059838 0.000000 15 C 1.507538 2.889481 3.861687 2.489885 0.000000 16 C 3.167225 3.064978 1.393640 3.840767 4.494082 17 C 3.548610 3.660839 1.395491 3.583365 4.888759 18 C 3.670978 4.425127 5.880458 4.269875 2.216360 19 C 4.441301 4.372697 2.449609 4.854172 5.829427 20 C 4.723119 4.816295 2.436799 4.643025 6.144946 21 C 4.797912 2.527939 3.431157 6.002939 5.393984 22 C 3.914107 4.506195 6.162260 4.777040 2.434725 23 C 5.056853 5.074189 2.788947 5.161917 6.512727 24 C 4.940071 5.572744 7.019717 5.312358 3.585333 25 C 5.598239 3.473862 4.010412 6.515957 6.180196 26 C 6.159286 6.718179 8.317156 6.569288 4.720255 27 C 5.225290 5.824762 7.024837 5.364758 4.127775 28 C 7.354415 7.857752 9.422525 7.643543 5.971439 29 C 6.588672 7.106497 8.299079 6.631790 5.513419 30 C 7.537546 8.025958 9.413675 7.669447 6.301436 31 C 8.921464 9.363932 10.722259 8.981454 7.721573 32 H 1.095000 2.806530 2.643495 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189767 2.642460 34 H 2.721671 1.089877 2.897590 4.203660 3.033479 35 H 2.160570 4.172307 3.509983 1.090488 2.737918 36 H 2.170087 4.239846 2.691048 1.092346 3.443580 37 H 2.162238 4.697344 4.010147 1.092017 2.722411 38 H 3.227534 2.450008 2.685876 3.766373 3.750267 39 H 3.735144 3.917182 2.133574 3.577561 4.908438 40 H 5.159406 5.044438 3.426073 5.645829 6.479892 41 H 5.604102 5.735652 3.423559 5.339450 6.999106 42 H 4.942020 2.860810 3.752140 6.229875 5.528792 43 H 4.948866 5.363905 7.158947 5.825755 3.494289 44 H 6.457705 4.456956 4.797633 7.243135 7.037788 45 H 6.334145 6.888292 8.583678 6.863329 4.839128 46 H 4.580973 5.215686 6.173667 4.623229 3.728046 47 H 8.291588 8.765789 10.410345 8.612294 6.866418 48 H 7.060432 7.543625 8.550353 6.972432 6.151259 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634393 6.767531 0.000000 19 C 1.383898 2.789577 7.991734 0.000000 20 C 2.756181 1.392118 8.106943 2.428080 0.000000 21 C 3.402177 4.185246 6.870071 4.129262 4.805027 22 C 6.652237 7.247119 1.368376 8.007856 8.521474 23 C 2.362379 2.386048 8.617153 1.386679 1.385387 24 C 7.910956 7.745821 1.475048 9.258207 9.116984 25 C 4.534348 4.153435 7.384626 5.130878 4.785802 26 C 9.125870 9.106631 2.508047 10.487344 10.473704 27 C 8.099355 7.516252 2.484401 9.395481 8.888570 28 C 10.321869 10.101046 3.778908 11.674750 11.479478 29 C 9.422854 8.687793 3.763820 10.700621 10.047405 30 C 10.454212 9.913493 4.266659 11.770975 11.286181 31 C 11.808212 11.139200 5.704582 13.109521 12.500512 32 H 2.765970 3.846698 4.315001 3.985937 4.811609 33 H 4.123125 4.470997 3.659934 5.449165 5.722597 34 H 2.942014 4.210108 4.680994 4.229864 5.209912 35 H 4.551376 3.774402 4.071540 5.567517 4.933421 36 H 3.381090 2.958839 5.335370 4.156157 3.803256 37 H 4.574329 4.589684 4.290016 5.532017 5.540567 38 H 3.962665 2.851396 4.917987 5.012567 4.165435 39 H 3.355069 1.083638 6.547199 3.873179 2.148339 40 H 2.153589 3.872211 8.656519 1.082680 3.413398 41 H 3.839221 2.167388 8.869625 3.400563 1.083203 42 H 3.335604 4.693660 7.095208 3.997594 5.204899 43 H 7.567798 8.282201 2.213697 8.914912 9.544984 44 H 5.408597 4.672728 8.125226 5.877540 5.188356 45 H 9.249298 9.498283 2.735435 10.614134 10.840244 46 H 7.330684 6.551170 2.673449 8.581882 7.912487 47 H 11.257887 11.134448 4.655176 12.619710 12.511569 48 H 9.762041 8.771678 4.633883 10.984119 10.096366 21 22 23 24 25 21 C 0.000000 22 C 6.837894 0.000000 23 C 4.756529 8.826170 0.000000 24 C 7.934660 2.536663 9.768402 0.000000 25 C 2.091538 7.702381 5.217783 8.163029 0.000000 26 C 9.018541 3.022546 11.072203 1.401371 9.328510 27 C 8.100360 3.766761 9.714164 1.400862 7.980638 28 C 10.094875 4.404345 12.174986 2.421967 10.202687 29 C 9.281183 4.948087 10.949000 2.422038 8.982093 30 C 10.212623 5.202996 12.118551 2.791749 10.044454 31 C 11.474976 6.616741 13.395573 4.229689 11.163421 32 H 4.769741 4.230473 4.838687 5.697224 5.924840 33 H 3.245714 3.817333 6.102036 4.692656 3.888688 34 H 2.642739 4.444970 5.188069 5.972202 4.134701 35 H 6.321340 4.870059 5.694032 4.863546 6.510876 36 H 5.984491 5.798450 4.302461 6.375383 6.461757 37 H 6.875125 4.677773 5.930630 5.330806 7.535791 38 H 3.770847 5.622321 5.056940 5.623165 3.250972 39 H 4.680444 7.217195 3.372251 7.354256 4.237955 40 H 4.581446 8.524556 2.163062 9.986884 5.829562 41 H 5.641788 9.388841 2.141545 9.781184 5.300000 42 H 1.081185 6.862089 4.882231 8.273878 3.152456 43 H 7.557670 1.079924 9.796796 2.941679 8.488434 44 H 3.135883 8.551716 5.751239 8.775071 1.080506 45 H 9.163144 2.726924 11.317289 2.162001 9.695023 46 H 7.454960 4.031117 8.803361 2.146701 7.218855 47 H 10.969345 5.068138 13.169628 3.406308 11.139476 48 H 9.610334 5.890335 11.100764 3.406714 9.086241 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400229 1.399186 0.000000 31 C 3.721610 3.722267 2.455584 2.455177 1.437940 32 H 6.805492 6.152585 8.075679 7.531602 8.391774 33 H 5.792848 4.971771 6.892298 6.216100 7.073170 34 H 7.003084 6.439791 8.235471 7.761075 8.568355 35 H 6.183901 4.662588 7.124357 5.845941 6.978397 36 H 7.651083 6.349525 8.708758 7.585072 8.678881 37 H 6.461398 5.534697 7.555045 6.775436 7.690726 38 H 6.962097 5.267298 7.824904 6.357269 7.560813 39 H 8.745064 6.945570 9.631551 8.025181 9.310956 40 H 11.157808 10.230868 12.393580 11.562843 12.578079 41 H 11.162444 9.422358 12.094514 10.502150 11.793638 42 H 9.287997 8.600934 10.443946 9.836446 10.692002 43 H 2.916082 4.304239 4.246751 5.302409 5.276870 44 H 9.947271 8.448683 10.720634 9.341188 10.442467 45 H 1.084502 3.404054 2.133946 3.875360 3.386130 46 H 3.394493 1.083541 3.874843 2.148420 3.394308 47 H 2.149170 3.875446 1.084098 3.409343 2.156957 48 H 3.875159 2.150579 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801001 0.000000 33 H 8.398802 3.329131 0.000000 34 H 9.947048 2.562114 1.782536 0.000000 35 H 8.226981 3.061649 4.269689 4.699721 0.000000 36 H 9.963458 2.502371 4.748012 4.521817 1.777477 37 H 9.003329 2.488085 4.909183 4.831484 1.774751 38 H 8.741294 4.038721 2.568065 3.507123 3.450722 39 H 10.467946 4.301124 4.513792 4.670724 3.444629 40 H 13.943119 4.520728 6.127512 4.696251 6.453638 41 H 12.943849 5.785817 6.577190 6.217337 5.484631 42 H 12.001052 4.678417 3.636442 2.534646 6.707183 43 H 6.618931 5.166556 4.632225 5.206811 5.932657 44 H 11.473326 6.864982 4.778313 5.186497 7.124823 45 H 4.587347 6.825767 5.997318 7.007102 6.639297 46 H 4.600687 5.592686 4.468187 5.939904 3.822253 47 H 2.674366 8.951030 7.786994 9.075542 8.139063 48 H 2.673183 8.068044 6.701755 8.300945 6.074347 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963864 4.801255 0.000000 39 H 3.095688 4.632760 2.389818 0.000000 40 H 4.975366 6.200848 5.988335 4.955794 0.000000 41 H 4.460538 6.230190 4.724690 2.501780 4.297671 42 H 6.205180 6.991465 4.582151 5.346186 4.212551 43 H 6.842696 5.654903 6.600651 8.272154 9.365479 44 H 7.148547 8.296893 3.768015 4.598810 6.604880 45 H 7.950783 6.661079 7.482161 9.248876 11.196785 46 H 5.533495 4.945447 4.345996 5.923685 9.468895 47 H 9.689014 8.460539 8.859172 10.691153 13.301423 48 H 7.840592 7.199201 6.449769 8.003804 11.902890 41 42 43 44 45 41 H 0.000000 42 H 6.127819 0.000000 43 H 10.431224 7.513350 0.000000 44 H 5.502830 4.168891 9.341079 0.000000 45 H 11.600602 9.310849 2.267060 10.393090 0.000000 46 H 8.400484 8.022876 4.774074 7.655280 4.295418 47 H 13.147645 11.271628 4.702713 11.667925 2.461246 48 H 10.446526 10.256096 6.322281 9.330835 4.959503 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617381 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6566335828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1623 869. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000673 -0.000003272 -0.000002092 2 9 0.000000530 -0.000002411 -0.000000142 3 9 -0.000000407 0.000001268 0.000000590 4 8 -0.000000320 0.000001472 0.000000545 5 7 -0.000000345 -0.000001174 0.000002933 6 7 -0.000000003 -0.000000221 -0.000001339 7 7 -0.000000190 0.000000231 0.000003896 8 7 -0.000000035 -0.000001289 0.000005314 9 7 -0.000000651 0.000002697 -0.000001024 10 6 0.000000054 -0.000000005 0.000000367 11 6 0.000000180 -0.000000202 -0.000001436 12 6 0.000000382 -0.000001422 0.000001444 13 6 -0.000000219 0.000000331 0.000000290 14 6 -0.000000035 0.000000918 -0.000002752 15 6 0.000000491 -0.000001039 -0.000001823 16 6 0.000000362 -0.000000852 0.000000249 17 6 -0.000000446 0.000001920 0.000000657 18 6 0.000000408 -0.000001140 -0.000001681 19 6 -0.000000111 -0.000000602 0.000000021 20 6 -0.000000521 0.000002239 0.000000703 21 6 0.000000410 -0.000001860 0.000003986 22 6 0.000000723 -0.000002711 -0.000001938 23 6 -0.000000060 0.000001001 0.000000723 24 6 0.000000147 -0.000000338 -0.000001580 25 6 -0.000000320 -0.000000032 0.000005392 26 6 0.000000373 -0.000001086 -0.000002087 27 6 -0.000000215 0.000001347 -0.000001102 28 6 0.000000012 -0.000000369 -0.000001749 29 6 -0.000000457 0.000002033 -0.000000912 30 6 -0.000000203 0.000001268 -0.000001332 31 6 -0.000000031 0.000002205 -0.000001407 32 1 0.000000393 -0.000001435 -0.000001852 33 1 0.000000186 -0.000001432 0.000001663 34 1 0.000000391 -0.000002639 0.000001004 35 1 -0.000000270 0.000002010 -0.000002385 36 1 -0.000000171 0.000001474 -0.000002716 37 1 0.000000101 0.000000645 -0.000004052 38 1 -0.000000450 0.000001581 0.000001882 39 1 -0.000000622 0.000002930 0.000000859 40 1 0.000000372 -0.000001605 0.000000123 41 1 -0.000000769 0.000003492 0.000001002 42 1 0.000000334 -0.000003174 0.000003436 43 1 0.000000919 -0.000003727 -0.000002057 44 1 -0.000000625 0.000001024 0.000006246 45 1 0.000000646 -0.000002368 -0.000002362 46 1 -0.000000316 0.000001923 -0.000000779 47 1 0.000000365 -0.000000974 -0.000002146 48 1 -0.000000661 0.000003366 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000061 Search for a local minimum. Step number 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 18 37 DE= 4.09D-12 DEPred=-3.36D-11 R=-1.22D-01 Trust test=-1.22D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00123 0.00258 0.00311 0.00457 0.00551 Eigenvalues --- 0.00777 0.00947 0.01289 0.01471 0.01500 Eigenvalues --- 0.01571 0.01818 0.01914 0.02089 0.02102 Eigenvalues --- 0.02148 0.02153 0.02182 0.02187 0.02196 Eigenvalues --- 0.02199 0.02207 0.02215 0.02227 0.02238 Eigenvalues --- 0.02264 0.02274 0.02282 0.02305 0.02471 Eigenvalues --- 0.02502 0.02522 0.02809 0.02830 0.04060 Eigenvalues --- 0.04890 0.05096 0.05352 0.05639 0.05689 Eigenvalues --- 0.05720 0.05819 0.06713 0.07017 0.07123 Eigenvalues --- 0.07793 0.08478 0.08641 0.09225 0.12424 Eigenvalues --- 0.14320 0.14915 0.15658 0.15957 0.15978 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16027 0.16045 0.16087 0.16278 0.17235 Eigenvalues --- 0.17652 0.19572 0.20326 0.20556 0.22108 Eigenvalues --- 0.22480 0.22743 0.23305 0.23838 0.24091 Eigenvalues --- 0.24316 0.24484 0.24884 0.24942 0.25001 Eigenvalues --- 0.25401 0.25864 0.25977 0.26994 0.27765 Eigenvalues --- 0.28323 0.29023 0.29776 0.30988 0.31611 Eigenvalues --- 0.32594 0.33759 0.33968 0.34130 0.34561 Eigenvalues --- 0.34570 0.34628 0.34840 0.34938 0.35186 Eigenvalues --- 0.35476 0.35499 0.35548 0.35630 0.35636 Eigenvalues --- 0.35656 0.35753 0.35908 0.36131 0.36369 Eigenvalues --- 0.37266 0.40040 0.40928 0.41940 0.42543 Eigenvalues --- 0.42870 0.43346 0.44238 0.45980 0.46044 Eigenvalues --- 0.46646 0.46762 0.47309 0.47528 0.47655 Eigenvalues --- 0.48049 0.49356 0.49518 0.50417 0.52472 Eigenvalues --- 0.52932 0.53321 0.54944 0.56632 0.60523 Eigenvalues --- 0.63858 0.65806 1.29775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.88225008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52822 0.47178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 -0.00000 0.00000 0.00000 3.29672 R2 3.24140 0.00000 -0.00000 0.00000 0.00000 3.24140 R3 2.55381 0.00000 0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 0.00000 0.00000 0.00000 2.65967 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 -0.00000 0.00000 0.00000 2.74180 R9 2.53493 -0.00000 -0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 -0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49984 -0.00000 -0.00000 0.00000 0.00000 2.49984 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06495 -0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63072 0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.992346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757953 -1.550510 2.613078 2 9 0 -3.555527 -0.924580 1.740343 3 9 0 -6.938712 -0.986794 -1.491411 4 8 0 -0.783474 0.306980 -1.221694 5 7 0 -2.204005 2.004674 0.784577 6 7 0 1.569258 -1.036864 0.238646 7 7 0 -1.994835 2.742649 -0.325198 8 7 0 -3.829987 3.466260 0.764790 9 7 0 8.696976 0.780097 -1.731276 10 6 0 -1.506693 -0.179422 -0.116594 11 6 0 -0.867539 -1.537758 0.291081 12 6 0 -1.387926 0.834110 1.047066 13 6 0 -2.976265 -0.397496 -0.489794 14 6 0 -0.783515 -2.491107 -0.903610 15 6 0 0.498784 -1.349396 0.899648 16 6 0 -3.934642 -0.764493 0.453106 17 6 0 -3.420263 -0.237427 -1.803049 18 6 0 2.669187 -0.932584 1.066593 19 6 0 -5.270052 -0.968629 0.152804 20 6 0 -4.752008 -0.433235 -2.158161 21 6 0 -3.306872 2.438556 1.412959 22 6 0 2.416324 -1.173622 2.389625 23 6 0 -5.651788 -0.795569 -1.169015 24 6 0 3.973981 -0.574156 0.479388 25 6 0 -2.993693 3.608032 -0.292554 26 6 0 5.158157 -0.666410 1.223067 27 6 0 4.034391 -0.132039 -0.848505 28 6 0 6.375432 -0.316957 0.660513 29 6 0 5.247215 0.218424 -1.422443 30 6 0 6.421093 0.127632 -0.666475 31 6 0 7.681764 0.489031 -1.256196 32 1 0 -1.519409 -1.969315 1.057793 33 1 0 -0.343626 1.144383 1.132039 34 1 0 -1.719065 0.407375 1.993679 35 1 0 -0.125271 -2.073279 -1.666039 36 1 0 -1.773603 -2.651044 -1.336469 37 1 0 -0.383518 -3.455315 -0.582976 38 1 0 -1.026644 1.241803 -1.341616 39 1 0 -2.695053 0.039570 -2.559101 40 1 0 -5.980302 -1.249241 0.920267 41 1 0 -5.093556 -0.309991 -3.178693 42 1 0 -3.674955 1.985492 2.323019 43 1 0 3.095635 -1.143289 3.228583 44 1 0 -3.115225 4.364808 -1.054141 45 1 0 5.135411 -1.024911 2.246348 46 1 0 3.117549 -0.064820 -1.422040 47 1 0 7.289623 -0.391549 1.238406 48 1 0 5.290889 0.562745 -2.449590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445173 0.000000 3 F 8.740896 4.679107 0.000000 4 O 4.531196 4.239656 6.295518 0.000000 5 N 4.975535 3.364614 6.045366 2.987506 0.000000 6 N 2.561244 5.341454 8.682233 3.077964 4.877142 7 N 5.885790 4.488963 6.301644 2.864190 1.349059 8 N 7.045094 4.506275 5.880842 4.817511 2.186423 9 N 9.345225 12.848420 15.737032 9.505917 11.254355 10 C 3.802580 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114744 6.351376 2.387177 3.818181 12 C 3.569818 2.876129 6.369519 2.406345 1.450898 13 C 4.990154 2.363657 4.129345 2.416670 2.826805 14 C 3.953219 4.138665 6.363562 2.816109 5.007975 15 C 1.744551 4.162292 7.820805 2.981251 4.309071 16 C 5.225299 1.351420 3.585387 3.725972 3.282265 17 C 6.219634 3.611939 3.610838 2.754452 3.633470 18 C 2.535008 6.261076 9.942738 4.323615 5.696931 19 C 6.536695 2.337053 2.342690 4.862695 4.317443 20 C 7.373785 4.107472 2.352160 4.144171 4.592976 21 C 5.820286 3.388169 5.775695 4.225227 1.341429 22 C 1.715275 6.012204 10.129858 5.047030 5.833111 23 C 7.480571 3.588220 1.340403 4.991880 4.852329 24 C 3.981047 7.642402 11.096900 5.128690 6.701568 25 C 7.009144 4.999290 6.173561 4.079867 2.086762 26 C 4.698463 8.732841 12.401825 6.498256 7.844003 27 C 4.972892 8.058357 11.025104 4.852199 6.793385 28 C 6.073733 10.007956 13.503551 7.428455 8.888875 29 C 6.290312 9.423266 12.245576 6.034680 7.973852 30 C 6.755944 10.316632 13.431562 7.228156 8.945455 31 C 8.189638 11.715557 14.696657 8.467267 10.207368 32 H 2.789388 2.388121 6.068989 3.304418 4.041770 33 H 3.266404 3.868714 7.410773 2.536684 2.078904 34 H 3.217543 2.282735 6.429174 3.350229 2.061179 35 H 4.400479 4.968864 6.901733 2.509245 5.191951 36 H 4.818597 3.952558 5.428820 3.121447 5.134179 37 H 3.891786 4.675904 7.063244 3.837029 5.915729 38 H 5.159594 4.537284 6.319939 0.973349 2.547322 39 H 6.418959 4.489457 4.494667 2.348254 3.909340 40 H 6.954168 2.580206 2.608375 5.832395 4.986662 41 H 8.326083 5.190392 2.590287 4.773605 5.423531 42 H 5.677862 2.970234 5.834078 4.872684 2.128583 43 H 2.451414 6.819139 11.090129 6.079123 6.630914 44 H 7.964985 5.998386 6.591654 4.683066 3.127529 45 H 4.424125 8.706235 12.639492 6.988166 8.073549 46 H 4.904808 7.434366 10.098675 3.923819 6.121348 47 H 6.774631 10.869837 14.500060 8.468467 9.801878 48 H 7.116457 9.900847 12.364559 6.202503 8.289297 6 7 8 9 10 6 N 0.000000 7 N 5.225457 0.000000 8 N 7.050306 2.253768 0.000000 9 N 7.614874 10.960999 13.052610 0.000000 10 C 3.212924 2.969899 4.411977 10.375102 0.000000 11 C 2.488298 4.469058 5.834441 10.047006 1.555568 12 C 3.591521 2.427750 3.601605 10.460753 1.547727 13 C 4.647709 3.294056 4.151076 11.797990 1.531822 14 C 2.992510 5.403153 6.895997 10.063077 2.546815 15 C 1.296347 4.946030 6.476650 8.869434 2.534467 16 C 5.514807 4.082726 4.243510 12.911819 2.561602 17 C 5.450040 3.618941 4.525369 12.160098 2.551322 18 C 1.380657 6.098977 7.853673 6.862622 4.405128 19 C 6.840190 4.972838 4.702824 14.201608 3.854646 20 C 6.787302 4.587810 4.959822 13.510351 3.842459 21 C 6.101983 2.198887 1.322857 12.519148 3.526186 22 C 2.315800 6.493517 7.948899 7.761793 4.760213 23 C 7.360927 5.157937 5.022126 14.445965 4.320769 24 C 2.460640 6.875705 8.792516 5.387738 5.527096 25 C 6.532822 1.321995 1.355530 12.113583 4.072707 26 C 3.739855 8.073667 9.903319 4.831539 6.815575 27 C 2.842092 6.699944 8.797666 4.832285 5.589414 28 C 4.878068 8.966281 10.884585 3.509095 7.921534 29 C 4.226385 7.747448 9.885749 3.508804 6.890486 30 C 5.071055 8.819447 10.875643 2.595988 7.952763 31 C 6.475001 9.979085 12.061041 1.158048 9.282956 32 H 3.328714 4.933690 5.913553 10.941330 2.140809 33 H 3.035641 2.721119 4.204843 9.490194 2.159692 34 H 3.997379 3.302536 3.914453 11.068339 2.200611 35 H 2.751984 5.337255 7.093684 9.272436 2.809946 36 H 4.032528 5.492134 6.787151 11.025499 2.769160 37 H 3.215168 6.409177 7.848747 10.085270 3.494354 38 H 3.798456 2.055003 4.152576 9.742372 1.936752 39 H 5.212528 3.575928 4.906988 11.446047 2.725068 40 H 7.583242 5.776704 5.184976 15.052288 4.715164 41 H 7.523274 5.202222 5.604261 13.909065 4.717953 42 H 6.401642 3.226320 2.155177 13.074975 3.916622 43 H 3.358701 7.324122 8.676547 7.724936 5.770674 44 H 7.265931 2.101911 2.150995 12.362717 4.910845 45 H 4.092488 8.464501 10.136272 5.635982 7.100415 46 H 2.469808 5.934764 8.094382 5.651506 4.806343 47 H 5.842818 9.923166 11.779336 3.488898 8.902595 48 H 4.861677 7.895999 10.097180 3.487785 7.225012 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902245 3.059837 0.000000 15 C 1.507538 2.889482 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840765 4.494082 17 C 3.548611 3.660838 1.395491 3.583365 4.888759 18 C 3.670979 4.425128 5.880458 4.269876 2.216360 19 C 4.441301 4.372697 2.449609 4.854170 5.829428 20 C 4.723120 4.816295 2.436799 4.643024 6.144946 21 C 4.797919 2.527939 3.431174 6.002949 5.393986 22 C 3.914107 4.506192 6.162259 4.777042 2.434725 23 C 5.056853 5.074188 2.788947 5.161915 6.512728 24 C 4.940071 5.572748 7.019718 5.312359 3.585333 25 C 5.598243 3.473862 4.010420 6.515964 6.180197 26 C 6.159290 6.718165 8.317153 6.569303 4.720257 27 C 5.225286 5.824788 7.024845 5.364742 4.127773 28 C 7.354418 7.857742 9.422523 7.643555 5.971441 29 C 6.588669 7.106521 8.299086 6.631776 5.513417 30 C 7.537546 8.025965 9.413678 7.669447 6.301437 31 C 8.921464 9.363940 10.722262 8.981453 7.721573 32 H 1.095000 2.806527 2.643496 2.158914 2.117171 33 H 2.859296 1.092727 3.455216 4.189768 2.642460 34 H 2.721669 1.089877 2.897587 4.203658 3.033480 35 H 2.160570 4.172307 3.509982 1.090488 2.737919 36 H 2.170087 4.239845 2.691047 1.092346 3.443580 37 H 2.162239 4.697344 4.010147 1.092017 2.722411 38 H 3.227534 2.450009 2.685875 3.766375 3.750268 39 H 3.735144 3.917182 2.133574 3.577562 4.908437 40 H 5.159405 5.044437 3.426073 5.645826 6.479892 41 H 5.604102 5.735652 3.423559 5.339450 6.999106 42 H 4.942029 2.860811 3.752161 6.229887 5.528794 43 H 4.948866 5.363902 7.158946 5.825756 3.494289 44 H 6.457709 4.456957 4.797639 7.243142 7.037790 45 H 6.334153 6.888263 8.583672 6.863356 4.839133 46 H 4.580967 5.215732 6.173680 4.623196 3.728042 47 H 8.291593 8.765769 10.410340 8.612313 6.866420 48 H 7.060427 7.543661 8.550363 6.972407 6.151256 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634394 6.767532 0.000000 19 C 1.383898 2.789576 7.991735 0.000000 20 C 2.756182 1.392118 8.106943 2.428080 0.000000 21 C 3.402196 4.185265 6.870068 4.129283 4.805050 22 C 6.652237 7.247118 1.368376 8.007856 8.521474 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910957 7.745821 1.475049 9.258208 9.116985 25 C 4.534355 4.153446 7.384625 5.130885 4.785813 26 C 9.125867 9.106629 2.508048 10.487342 10.473703 27 C 8.099363 7.516257 2.484402 9.395486 8.888573 28 C 10.321867 10.101044 3.778908 11.674748 11.479476 29 C 9.422861 8.687798 3.763821 10.700627 10.047408 30 C 10.454215 9.913494 4.266660 11.770977 11.286182 31 C 11.808215 11.139201 5.704583 13.109524 12.500513 32 H 2.765970 3.846700 4.315000 3.985938 4.811611 33 H 4.123124 4.470999 3.659934 5.449164 5.722598 34 H 2.942010 4.210105 4.680997 4.229861 5.209909 35 H 4.551374 3.774400 4.071543 5.567514 4.933419 36 H 3.381087 2.958840 5.335372 4.156154 3.803255 37 H 4.574327 4.589684 4.290018 5.532015 5.540567 38 H 3.962664 2.851394 4.917988 5.012566 4.165433 39 H 3.355069 1.083638 6.547198 3.873179 2.148340 40 H 2.153588 3.872211 8.656520 1.082680 3.413398 41 H 3.839221 2.167388 8.869625 3.400563 1.083203 42 H 3.335630 4.693684 7.095204 3.997624 5.204926 43 H 7.567797 8.282200 2.213698 8.914912 9.544983 44 H 5.408601 4.672737 8.125226 5.877546 5.188366 45 H 9.249292 9.498279 2.735436 10.614131 10.840242 46 H 7.330697 6.551179 2.673450 8.581891 7.912492 47 H 11.257882 11.134444 4.655176 12.619707 12.511566 48 H 9.762051 8.771685 4.633883 10.984127 10.096371 21 22 23 24 25 21 C 0.000000 22 C 6.837885 0.000000 23 C 4.756552 8.826170 0.000000 24 C 7.934658 2.536664 9.768402 0.000000 25 C 2.091538 7.702375 5.217792 8.163031 0.000000 26 C 9.018513 3.022544 11.072201 1.401372 9.328485 27 C 8.100390 3.766765 9.714168 1.400862 7.980676 28 C 10.094851 4.404343 12.174985 2.421967 10.202666 29 C 9.281212 4.948091 10.949003 2.422038 8.982131 30 C 10.212625 5.202998 12.118552 2.791750 10.044462 31 C 11.474980 6.616743 13.395575 4.229690 11.163430 32 H 4.769747 4.230472 4.838689 5.697224 5.924842 33 H 3.245708 3.817328 6.102036 4.692660 3.888688 34 H 2.642737 4.444970 5.188066 5.972207 4.134700 35 H 6.321350 4.870061 5.694029 4.863548 6.510884 36 H 5.984505 5.798451 4.302458 6.375384 6.461766 37 H 6.875134 4.677776 5.930629 5.330806 7.535797 38 H 3.770854 5.622319 5.056939 5.623168 3.250978 39 H 4.680461 7.217194 3.372251 7.354256 4.237965 40 H 4.581465 8.524556 2.163063 9.986884 5.829569 41 H 5.641810 9.388840 2.141545 9.781184 5.300012 42 H 1.081185 6.862078 4.882261 8.273875 3.152456 43 H 7.557658 1.079924 9.796795 2.941680 8.488427 44 H 3.135883 8.551711 5.751247 8.775074 1.080506 45 H 9.163093 2.726918 11.317287 2.162002 9.694975 46 H 7.455018 4.031122 8.803368 2.146701 7.218924 47 H 10.969305 5.068135 13.169625 3.406308 11.139438 48 H 9.610382 5.890340 11.100769 3.406714 9.086303 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805495 6.152581 8.075682 7.531599 8.391774 33 H 5.792830 4.971805 6.892285 6.216131 7.073179 34 H 7.003073 6.439816 8.235464 7.761099 8.568364 35 H 6.183917 4.662571 7.124371 5.845926 6.978398 36 H 7.651097 6.349511 8.708769 7.585059 8.678881 37 H 6.461419 5.534671 7.555062 6.775413 7.690723 38 H 6.962086 5.267322 7.824896 6.357291 7.560819 39 H 8.745061 6.945574 9.631548 8.025185 9.310956 40 H 11.157806 10.230873 12.393578 11.562848 12.578081 41 H 11.162443 9.422359 12.094512 10.502151 11.793638 42 H 9.287968 8.600960 10.443921 9.836470 10.692002 43 H 2.916077 4.304246 4.246749 5.302415 5.276874 44 H 9.947245 8.448724 10.720613 9.341229 10.442477 45 H 1.084502 3.404054 2.133945 3.875360 3.386130 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875446 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398812 3.329128 0.000000 34 H 9.947057 2.562109 1.782536 0.000000 35 H 8.226981 3.061649 4.269692 4.699720 0.000000 36 H 9.963457 2.502371 4.748013 4.521813 1.777477 37 H 9.003325 2.488085 4.909184 4.831481 1.774751 38 H 8.741301 4.038721 2.568069 3.507123 3.450724 39 H 10.467947 4.301125 4.513793 4.670721 3.444628 40 H 13.943121 4.520728 6.127511 4.696247 6.453635 41 H 12.943849 5.785819 6.577191 6.217334 5.484629 42 H 12.001052 4.678426 3.636434 2.534645 6.707195 43 H 6.618935 5.166554 4.632220 5.206811 5.932660 44 H 11.473337 6.864984 4.778314 5.186497 7.124831 45 H 4.587347 6.825775 5.997281 7.007077 6.639325 46 H 4.600687 5.592679 4.468247 5.939945 3.822215 47 H 2.674367 8.951034 7.786970 9.075526 8.139083 48 H 2.673183 8.068038 6.701801 8.300978 6.074321 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963866 4.801257 0.000000 39 H 3.095690 4.632762 2.389816 0.000000 40 H 4.975362 6.200846 5.988334 4.955794 0.000000 41 H 4.460539 6.230190 4.724689 2.501780 4.297672 42 H 6.205196 6.991477 4.582159 5.346205 4.212580 43 H 6.842697 5.654905 6.600650 8.272152 9.365478 44 H 7.148555 8.296900 3.768020 4.598819 6.604884 45 H 7.950809 6.661120 7.482140 9.248872 11.196780 46 H 5.533465 4.945397 4.346041 5.923693 9.468904 47 H 9.689033 8.460566 8.859157 10.691149 13.301419 48 H 7.840569 7.199163 6.449803 8.003810 11.902898 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.431223 7.513336 0.000000 44 H 5.502841 4.168891 9.341073 0.000000 45 H 11.600601 9.310798 2.267044 10.393041 0.000000 46 H 8.400487 8.022927 4.774084 7.655353 4.295418 47 H 13.147644 11.271588 4.702707 11.667887 2.461244 48 H 10.446528 10.256139 6.322290 9.330902 4.959503 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617380 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6559316235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2388 138. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2458 957. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000751 -0.000003187 -0.000002094 2 9 0.000000505 -0.000002418 -0.000000155 3 9 -0.000000349 0.000001268 0.000000621 4 8 -0.000000334 0.000001459 0.000000680 5 7 0.000000088 -0.000001080 0.000003073 6 7 -0.000000001 -0.000000192 -0.000001492 7 7 -0.000000330 0.000000189 0.000004186 8 7 -0.000000190 -0.000001181 0.000005279 9 7 -0.000000498 0.000002749 -0.000001107 10 6 -0.000000139 -0.000000017 0.000000304 11 6 0.000000268 -0.000000405 -0.000001485 12 6 0.000000191 -0.000001365 0.000001499 13 6 -0.000000133 0.000000329 0.000000284 14 6 -0.000000041 0.000001035 -0.000002708 15 6 0.000000324 -0.000001088 -0.000001683 16 6 0.000000237 -0.000000838 0.000000050 17 6 -0.000000322 0.000001902 0.000000836 18 6 0.000000414 -0.000001146 -0.000001734 19 6 0.000000147 -0.000000613 0.000000307 20 6 -0.000000515 0.000002262 0.000000724 21 6 0.000000323 -0.000002154 0.000003888 22 6 0.000000668 -0.000002738 -0.000001912 23 6 -0.000000228 0.000000994 0.000000541 24 6 0.000000134 -0.000000305 -0.000001630 25 6 -0.000000289 0.000000103 0.000005140 26 6 0.000000389 -0.000001115 -0.000002009 27 6 -0.000000169 0.000001326 -0.000001064 28 6 0.000000204 -0.000000325 -0.000001940 29 6 -0.000000373 0.000002105 -0.000000918 30 6 -0.000000198 0.000001258 -0.000001308 31 6 -0.000000366 0.000002090 -0.000001207 32 1 0.000000419 -0.000001413 -0.000001939 33 1 0.000000161 -0.000001455 0.000001586 34 1 0.000000490 -0.000002563 0.000001011 35 1 -0.000000265 0.000001999 -0.000002411 36 1 -0.000000142 0.000001477 -0.000002708 37 1 0.000000108 0.000000652 -0.000004037 38 1 -0.000000426 0.000001520 0.000001860 39 1 -0.000000676 0.000002903 0.000000819 40 1 0.000000301 -0.000001599 0.000000066 41 1 -0.000000780 0.000003484 0.000000985 42 1 0.000000408 -0.000003145 0.000003476 43 1 0.000000914 -0.000003745 -0.000002030 44 1 -0.000000617 0.000001051 0.000006221 45 1 0.000000634 -0.000002405 -0.000002401 46 1 -0.000000357 0.000001960 -0.000000751 47 1 0.000000322 -0.000001000 -0.000002196 48 1 -0.000000660 0.000003380 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000034 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= 2.09D-11 DEPred=-2.99D-11 R=-6.99D-01 Trust test=-6.99D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00253 0.00318 0.00469 0.00560 Eigenvalues --- 0.00772 0.00951 0.01262 0.01463 0.01506 Eigenvalues --- 0.01584 0.01818 0.01923 0.02090 0.02102 Eigenvalues --- 0.02148 0.02154 0.02183 0.02187 0.02194 Eigenvalues --- 0.02199 0.02208 0.02215 0.02226 0.02238 Eigenvalues --- 0.02266 0.02273 0.02282 0.02306 0.02486 Eigenvalues --- 0.02505 0.02524 0.02798 0.02827 0.04058 Eigenvalues --- 0.04890 0.05105 0.05346 0.05638 0.05698 Eigenvalues --- 0.05720 0.05835 0.06700 0.06985 0.07069 Eigenvalues --- 0.07793 0.08448 0.08688 0.09232 0.12433 Eigenvalues --- 0.14250 0.14988 0.15775 0.15951 0.15978 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16008 Eigenvalues --- 0.16028 0.16050 0.16091 0.16273 0.17269 Eigenvalues --- 0.17590 0.19548 0.20466 0.20758 0.22105 Eigenvalues --- 0.22476 0.22742 0.23301 0.23828 0.24094 Eigenvalues --- 0.24286 0.24461 0.24880 0.24944 0.25001 Eigenvalues --- 0.25374 0.25872 0.25973 0.26966 0.27760 Eigenvalues --- 0.28334 0.29024 0.29817 0.31026 0.31582 Eigenvalues --- 0.32631 0.33742 0.33985 0.34119 0.34556 Eigenvalues --- 0.34572 0.34624 0.34828 0.34941 0.35148 Eigenvalues --- 0.35476 0.35500 0.35552 0.35618 0.35653 Eigenvalues --- 0.35655 0.35740 0.35910 0.36147 0.36360 Eigenvalues --- 0.37179 0.39946 0.40850 0.41952 0.42493 Eigenvalues --- 0.42902 0.43357 0.44223 0.45981 0.46035 Eigenvalues --- 0.46674 0.46812 0.47291 0.47515 0.47677 Eigenvalues --- 0.48034 0.49236 0.49505 0.50265 0.52460 Eigenvalues --- 0.52919 0.53325 0.54987 0.56643 0.60467 Eigenvalues --- 0.63864 0.65836 1.29797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.46851644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81664 0.18336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 -0.00000 -0.00000 -0.00000 3.29672 R2 3.24140 0.00000 -0.00000 0.00000 -0.00000 3.24140 R3 2.55381 -0.00000 0.00000 -0.00000 0.00000 2.55381 R4 2.53299 0.00000 -0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 -0.00000 0.00000 0.00000 2.65967 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 -0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 0.00000 -0.00000 0.00000 2.53493 R10 2.44974 -0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 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0.00000 0.00000 0.00000 3.14004 D98 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D99 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02107 -0.00000 0.00000 -0.00000 0.00000 0.02107 D103 0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 0.00000 -0.00000 0.00000 -3.12059 D105 3.13519 0.00000 -0.00000 0.00000 0.00000 3.13519 D106 -0.00352 0.00000 -0.00000 0.00000 0.00000 -0.00352 D107 -0.00634 -0.00000 -0.00000 0.00000 0.00000 -0.00634 D108 3.13814 0.00000 -0.00000 0.00000 -0.00000 3.13814 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.771525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757957 -1.550506 2.613081 2 9 0 -3.555530 -0.924578 1.740343 3 9 0 -6.938707 -0.986795 -1.491420 4 8 0 -0.783472 0.306986 -1.221686 5 7 0 -2.204010 2.004676 0.784581 6 7 0 1.569259 -1.036860 0.238649 7 7 0 -1.994837 2.742654 -0.325191 8 7 0 -3.830006 3.466248 0.764780 9 7 0 8.696978 0.780086 -1.731284 10 6 0 -1.506692 -0.179418 -0.116589 11 6 0 -0.867538 -1.537753 0.291087 12 6 0 -1.387929 0.834114 1.047072 13 6 0 -2.976263 -0.397493 -0.489793 14 6 0 -0.783515 -2.491103 -0.903603 15 6 0 0.498786 -1.349391 0.899652 16 6 0 -3.934642 -0.764492 0.453105 17 6 0 -3.420257 -0.237424 -1.803048 18 6 0 2.669190 -0.932582 1.066594 19 6 0 -5.270051 -0.968629 0.152799 20 6 0 -4.752002 -0.433234 -2.158164 21 6 0 -3.306887 2.438547 1.412953 22 6 0 2.416328 -1.173620 2.389626 23 6 0 -5.651784 -0.795569 -1.169021 24 6 0 3.973983 -0.574156 0.479387 25 6 0 -2.993703 3.608028 -0.292555 26 6 0 5.158161 -0.666417 1.223063 27 6 0 4.034391 -0.132035 -0.848504 28 6 0 6.375436 -0.316967 0.660507 29 6 0 5.247215 0.218426 -1.422445 30 6 0 6.421095 0.127627 -0.666480 31 6 0 7.681766 0.489023 -1.256203 32 1 0 -1.519407 -1.969310 1.057800 33 1 0 -0.343630 1.144389 1.132047 34 1 0 -1.719068 0.407378 1.993685 35 1 0 -0.125272 -2.073276 -1.666034 36 1 0 -1.773603 -2.651041 -1.336461 37 1 0 -0.383517 -3.455311 -0.582969 38 1 0 -1.026642 1.241809 -1.341610 39 1 0 -2.695046 0.039573 -2.559099 40 1 0 -5.980302 -1.249242 0.920260 41 1 0 -5.093547 -0.309990 -3.178697 42 1 0 -3.674976 1.985478 2.323009 43 1 0 3.095641 -1.143289 3.228584 44 1 0 -3.115235 4.364804 -1.054142 45 1 0 5.135417 -1.024923 2.246343 46 1 0 3.117548 -0.064811 -1.422037 47 1 0 7.289628 -0.391565 1.238397 48 1 0 5.290888 0.562750 -2.449591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445181 0.000000 3 F 8.740900 4.679107 0.000000 4 O 4.531195 4.239655 6.295518 0.000000 5 N 4.975538 3.364612 6.045364 2.987506 0.000000 6 N 2.561244 5.341456 8.682231 3.077961 4.877145 7 N 5.885791 4.488962 6.301645 2.864191 1.349059 8 N 7.045101 4.506263 5.880820 4.817505 2.186423 9 N 9.345225 12.848425 15.737027 9.505916 11.254366 10 C 3.802581 2.863773 5.661166 1.407436 2.463458 11 C 2.834441 3.114744 6.351376 2.387177 3.818180 12 C 3.569821 2.876128 6.369520 2.406345 1.450898 13 C 4.990157 2.363657 4.129345 2.416670 2.826804 14 C 3.953218 4.138662 6.363557 2.816111 5.007974 15 C 1.744551 4.162295 7.820805 2.981249 4.309073 16 C 5.225304 1.351420 3.585387 3.725972 3.282263 17 C 6.219635 3.611939 3.610839 2.754451 3.633469 18 C 2.535007 6.261081 9.942738 4.323613 5.696937 19 C 6.536701 2.337053 2.342690 4.862695 4.317441 20 C 7.373787 4.107472 2.352160 4.144170 4.592975 21 C 5.820293 3.388158 5.775679 4.225222 1.341429 22 C 1.715275 6.012211 10.129861 5.047028 5.833118 23 C 7.480575 3.588220 1.340403 4.991880 4.852327 24 C 3.981047 7.642407 11.096898 5.128688 6.701576 25 C 7.009148 4.999284 6.173551 4.079864 2.086762 26 C 4.698463 8.732848 12.401825 6.498254 7.844015 27 C 4.972892 8.058360 11.025100 4.852196 6.793391 28 C 6.073733 10.007963 13.503549 7.428454 8.888887 29 C 6.290312 9.423269 12.245571 6.034677 7.973858 30 C 6.755944 10.316636 13.431559 7.228154 8.945465 31 C 8.189638 11.715561 14.696652 8.467265 10.207379 32 H 2.789388 2.388122 6.068992 3.304418 4.041768 33 H 3.266407 3.868714 7.410773 2.536684 2.078904 34 H 3.217549 2.282735 6.429176 3.350229 2.061179 35 H 4.400479 4.968861 6.901726 2.509246 5.191951 36 H 4.818595 3.952552 5.428814 3.121451 5.134177 37 H 3.891784 4.675902 7.063240 3.837030 5.915729 38 H 5.159593 4.537283 6.319939 0.973348 2.547322 39 H 6.418959 4.489456 4.494666 2.348254 3.909340 40 H 6.954175 2.580206 2.608374 5.832395 4.986659 41 H 8.326084 5.190392 2.590287 4.773604 5.423530 42 H 5.677871 2.970218 5.834057 4.872679 2.128583 43 H 2.451414 6.819147 11.090133 6.079121 6.630922 44 H 7.964988 5.998380 6.591644 4.683063 3.127529 45 H 4.424125 8.706243 12.639493 6.988165 8.073562 46 H 4.904808 7.434367 10.098670 3.923815 6.121350 47 H 6.774631 10.869844 14.500059 8.468466 9.801892 48 H 7.116457 9.900848 12.364553 6.202500 8.289301 6 7 8 9 10 6 N 0.000000 7 N 5.225459 0.000000 8 N 7.050309 2.253768 0.000000 9 N 7.614874 10.961007 13.052629 0.000000 10 C 3.212924 2.969900 4.411970 10.375103 0.000000 11 C 2.488297 4.469059 5.834434 10.047006 1.555568 12 C 3.591525 2.427749 3.601605 10.460761 1.547727 13 C 4.647708 3.294058 4.151063 11.797989 1.531822 14 C 2.992509 5.403154 6.895987 10.063075 2.546815 15 C 1.296347 4.946031 6.476650 8.869434 2.534467 16 C 5.514808 4.082727 4.243494 12.911820 2.561602 17 C 5.450037 3.618944 4.525353 12.160093 2.551322 18 C 1.380657 6.098981 7.853683 6.862622 4.405130 19 C 6.840190 4.972839 4.702806 14.201608 3.854646 20 C 6.787299 4.587812 4.959802 13.510345 3.842459 21 C 6.101987 2.198887 1.322857 12.519165 3.526179 22 C 2.315800 6.493520 7.948911 7.761793 4.760214 23 C 7.360925 5.157939 5.022105 14.445961 4.320768 24 C 2.460640 6.875710 8.792529 5.387737 5.527098 25 C 6.532824 1.321995 1.355530 12.113597 4.072704 26 C 3.739854 8.073675 9.903337 4.831539 6.815578 27 C 2.842092 6.699947 8.797674 4.832285 5.589414 28 C 4.878067 8.966289 10.884605 3.509095 7.921536 29 C 4.226385 7.747452 9.885760 3.508804 6.890486 30 C 5.071055 8.819453 10.875660 2.595988 7.952765 31 C 6.475001 9.979092 12.061059 1.158048 9.282957 32 H 3.328713 4.933690 5.913544 10.941330 2.140809 33 H 3.035647 2.721116 4.204846 9.490204 2.159692 34 H 3.997383 3.302536 3.914454 11.068348 2.200611 35 H 2.751984 5.337257 7.093675 9.272434 2.809946 36 H 4.032528 5.492136 6.787137 11.025497 2.769161 37 H 3.215166 6.409178 7.848738 10.085266 3.494353 38 H 3.798454 2.055005 4.152572 9.742372 1.936752 39 H 5.212524 3.575931 4.906975 11.446040 2.725068 40 H 7.583243 5.776705 5.184958 15.052289 4.715164 41 H 7.523269 5.202225 5.604241 13.909056 4.717953 42 H 6.401647 3.226320 2.155177 13.074995 3.916614 43 H 3.358701 7.324126 8.676562 7.724937 5.770675 44 H 7.265932 2.101912 2.150995 12.362730 4.910842 45 H 4.092487 8.464510 10.136293 5.635982 7.100418 46 H 2.469809 5.934763 8.094384 5.651506 4.806342 47 H 5.842818 9.923176 11.779359 3.488898 8.902597 48 H 4.861677 7.896002 10.097187 3.487785 7.225012 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902245 3.059835 0.000000 15 C 1.507538 2.889484 3.861687 2.489886 0.000000 16 C 3.167224 3.064977 1.393640 3.840761 4.494084 17 C 3.548610 3.660839 1.395491 3.583362 4.888758 18 C 3.670979 4.425134 5.880459 4.269875 2.216360 19 C 4.441300 4.372697 2.449609 4.854165 5.829429 20 C 4.723119 4.816295 2.436799 4.643020 6.144945 21 C 4.797913 2.527939 3.431163 6.002940 5.393987 22 C 3.914107 4.506198 6.162261 4.777040 2.434725 23 C 5.056853 5.074189 2.788947 5.161911 6.512728 24 C 4.940071 5.572755 7.019718 5.312357 3.585333 25 C 5.598239 3.473861 4.010413 6.515959 6.180197 26 C 6.159289 6.718174 8.317154 6.569299 4.720257 27 C 5.225287 5.824793 7.024843 5.364742 4.127773 28 C 7.354417 7.857751 9.422523 7.643552 5.971441 29 C 6.588669 7.106527 8.299084 6.631776 5.513417 30 C 7.537546 8.025973 9.413677 7.669445 6.301437 31 C 8.921464 9.363949 10.722261 8.981451 7.721573 32 H 1.095000 2.806525 2.643497 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189770 2.642463 34 H 2.721669 1.089877 2.897588 4.203657 3.033483 35 H 2.160570 4.172309 3.509977 1.090488 2.737919 36 H 2.170087 4.239844 2.691044 1.092346 3.443580 37 H 2.162239 4.697344 4.010145 1.092017 2.722411 38 H 3.227534 2.450009 2.685875 3.766377 3.750267 39 H 3.735144 3.917182 2.133574 3.577561 4.908435 40 H 5.159405 5.044437 3.426073 5.645821 6.479895 41 H 5.604102 5.735652 3.423559 5.339446 6.999105 42 H 4.942021 2.860811 3.752147 6.229876 5.528795 43 H 4.948866 5.363908 7.158949 5.825755 3.494289 44 H 6.457706 4.456956 4.797633 7.243138 7.037789 45 H 6.334152 6.888273 8.583674 6.863351 4.839133 46 H 4.580967 5.215735 6.173677 4.623198 3.728043 47 H 8.291592 8.765780 10.410341 8.612309 6.866420 48 H 7.060427 7.543665 8.550361 6.972408 6.151256 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634396 6.767530 0.000000 19 C 1.383898 2.789576 7.991737 0.000000 20 C 2.756181 1.392118 8.106941 2.428080 0.000000 21 C 3.402182 4.185253 6.870078 4.129267 4.805035 22 C 6.652242 7.247118 1.368376 8.007861 8.521474 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910959 7.745818 1.475049 9.258209 9.116982 25 C 4.534347 4.153437 7.384632 5.130876 4.785803 26 C 9.125871 9.106626 2.508048 10.487345 10.473700 27 C 8.099363 7.516252 2.484402 9.395485 8.888568 28 C 10.321870 10.101041 3.778908 11.674750 11.479473 29 C 9.422861 8.687793 3.763821 10.700625 10.047402 30 C 10.454216 9.913489 4.266660 11.770977 11.286177 31 C 11.808216 11.139196 5.704583 13.109523 12.500507 32 H 2.765972 3.846701 4.315000 3.985940 4.811613 33 H 4.123124 4.470998 3.659942 5.449164 5.722598 34 H 2.942012 4.210107 4.681004 4.229862 5.209911 35 H 4.551369 3.774394 4.071542 5.567508 4.933412 36 H 3.381081 2.958838 5.335371 4.156147 3.803252 37 H 4.574325 4.589682 4.290016 5.532012 5.540564 38 H 3.962664 2.851394 4.917987 5.012565 4.165433 39 H 3.355069 1.083638 6.547195 3.873179 2.148339 40 H 2.153589 3.872211 8.656523 1.082680 3.413398 41 H 3.839221 2.167389 8.869622 3.400563 1.083203 42 H 3.335611 4.693669 7.095216 3.997602 5.204908 43 H 7.567803 8.282200 2.213698 8.914918 9.544984 44 H 5.408595 4.672730 8.125231 5.877538 5.188356 45 H 9.249297 9.498278 2.735436 10.614135 10.840241 46 H 7.330695 6.551173 2.673450 8.581889 7.912486 47 H 11.257886 11.134442 4.655176 12.619709 12.511563 48 H 9.762050 8.771679 4.633883 10.984124 10.096363 21 22 23 24 25 21 C 0.000000 22 C 6.837896 0.000000 23 C 4.756536 8.826172 0.000000 24 C 7.934671 2.536664 9.768401 0.000000 25 C 2.091538 7.702382 5.217783 8.163040 0.000000 26 C 9.018531 3.022544 11.072201 1.401372 9.328498 27 C 8.100398 3.766765 9.714165 1.400862 7.980681 28 C 10.094870 4.404344 12.174984 2.421967 10.202680 29 C 9.281222 4.948090 10.948999 2.422038 8.982137 30 C 10.212641 5.202998 12.118550 2.791750 10.044473 31 C 11.474996 6.616743 13.395571 4.229689 11.163443 32 H 4.769739 4.230472 4.838691 5.697224 5.924838 33 H 3.245712 3.817334 6.102036 4.692670 3.888688 34 H 2.642738 4.444978 5.188067 5.972214 4.134701 35 H 6.321343 4.870061 5.694022 4.863547 6.510880 36 H 5.984492 5.798450 4.302453 6.375383 6.461759 37 H 6.875126 4.677773 5.930625 5.330803 7.535793 38 H 3.770851 5.622318 5.056939 5.623167 3.250975 39 H 4.680451 7.217192 3.372251 7.354251 4.237958 40 H 4.581450 8.524562 2.163062 9.986887 5.829560 41 H 5.641796 9.388839 2.141545 9.781179 5.300003 42 H 1.081185 6.862093 4.882240 8.273889 3.152456 43 H 7.557673 1.079924 9.796799 2.941680 8.488436 44 H 3.135883 8.551717 5.751237 8.775081 1.080506 45 H 9.163114 2.726919 11.317288 2.162002 9.694990 46 H 7.455021 4.031122 8.803363 2.146701 7.218924 47 H 10.969327 5.068135 13.169625 3.406308 11.139455 48 H 9.610390 5.890339 11.100764 3.406714 9.086307 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400229 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805495 6.152581 8.075681 7.531599 8.391774 33 H 5.792841 4.971812 6.892297 6.216139 7.073190 34 H 7.003083 6.439822 8.235474 7.761105 8.568372 35 H 6.183914 4.662571 7.124368 5.845926 6.978396 36 H 7.651094 6.349511 8.708766 7.585059 8.678879 37 H 6.461414 5.534671 7.555056 6.775411 7.690719 38 H 6.962087 5.267320 7.824897 6.357290 7.560820 39 H 8.745057 6.945568 9.631543 8.025178 9.310950 40 H 11.157810 10.230873 12.393582 11.562848 12.578083 41 H 11.162439 9.422352 12.094507 10.502143 11.793631 42 H 9.287989 8.600971 10.443943 9.836483 10.692021 43 H 2.916078 4.304246 4.246750 5.302415 5.276874 44 H 9.947257 8.448728 10.720626 9.341235 10.442487 45 H 1.084502 3.404054 2.133945 3.875360 3.386130 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875446 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398823 3.329126 0.000000 34 H 9.947066 2.562107 1.782536 0.000000 35 H 8.226979 3.061649 4.269696 4.699721 0.000000 36 H 9.963455 2.502371 4.748015 4.521811 1.777477 37 H 9.003321 2.488085 4.909186 4.831481 1.774751 38 H 8.741302 4.038721 2.568068 3.507124 3.450725 39 H 10.467940 4.301127 4.513793 4.670723 3.444624 40 H 13.943123 4.520730 6.127511 4.696248 6.453629 41 H 12.943841 5.785821 6.577191 6.217336 5.484622 42 H 12.001072 4.678416 3.636439 2.534645 6.707186 43 H 6.618935 5.166554 4.632226 5.206819 5.932659 44 H 11.473349 6.864981 4.778314 5.186497 7.124827 45 H 4.587347 6.825774 5.997293 7.007088 6.639321 46 H 4.600687 5.592679 4.468250 5.939947 3.822218 47 H 2.674366 8.951033 7.786983 9.075537 8.139080 48 H 2.673183 8.068038 6.701808 8.300983 6.074322 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963869 4.801258 0.000000 39 H 3.095691 4.632760 2.389816 0.000000 40 H 4.975355 6.200842 5.988333 4.955794 0.000000 41 H 4.460536 6.230187 4.724689 2.501780 4.297672 42 H 6.205180 6.991466 4.582155 5.346193 4.212558 43 H 6.842696 5.654902 6.600650 8.272151 9.365486 44 H 7.148550 8.296896 3.768017 4.598812 6.604876 45 H 7.950805 6.661112 7.482142 9.248868 11.196786 46 H 5.533468 4.945400 4.346037 5.923686 9.468902 47 H 9.689029 8.460559 8.859159 10.691144 13.301424 48 H 7.840570 7.199164 6.449801 8.003802 11.902896 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.431224 7.513354 0.000000 44 H 5.502831 4.168891 9.341081 0.000000 45 H 11.600598 9.310822 2.267046 10.393056 0.000000 46 H 8.400479 8.022932 4.774083 7.655352 4.295418 47 H 13.147638 11.271613 4.702708 11.667903 2.461244 48 H 10.446519 10.256148 6.322290 9.330905 4.959503 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617380 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6561697441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-15 for 1623 869. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000000742 -0.000003157 -0.000001902 2 9 0.000000515 -0.000002430 -0.000000081 3 9 -0.000000252 0.000001295 0.000000650 4 8 -0.000000319 0.000001383 0.000000658 5 7 0.000000022 -0.000001180 0.000003134 6 7 0.000000190 -0.000000219 -0.000001547 7 7 -0.000000325 0.000000168 0.000003717 8 7 0.000000092 -0.000001242 0.000005351 9 7 -0.000000529 0.000002752 -0.000001086 10 6 0.000000079 0.000000008 0.000000231 11 6 0.000000138 -0.000000425 -0.000001580 12 6 0.000000204 -0.000001467 0.000001457 13 6 -0.000000050 0.000000375 0.000000409 14 6 -0.000000039 0.000000991 -0.000002757 15 6 0.000000419 -0.000001094 -0.000001724 16 6 0.000000095 -0.000000895 0.000000196 17 6 -0.000000530 0.000001935 0.000000527 18 6 0.000000272 -0.000001083 -0.000001706 19 6 0.000000051 -0.000000603 0.000000172 20 6 -0.000000499 0.000002259 0.000000798 21 6 0.000000043 -0.000001872 0.000003959 22 6 0.000000713 -0.000002795 -0.000001945 23 6 -0.000000231 0.000000973 0.000000552 24 6 0.000000177 -0.000000313 -0.000001567 25 6 -0.000000412 0.000000135 0.000005392 26 6 0.000000316 -0.000001120 -0.000001991 27 6 -0.000000232 0.000001289 -0.000001063 28 6 0.000000149 -0.000000371 -0.000001736 29 6 -0.000000459 0.000002091 -0.000000990 30 6 -0.000000217 0.000001282 -0.000001343 31 6 -0.000000176 0.000002134 -0.000001309 32 1 0.000000388 -0.000001428 -0.000001909 33 1 0.000000218 -0.000001422 0.000001590 34 1 0.000000452 -0.000002611 0.000001052 35 1 -0.000000255 0.000002022 -0.000002394 36 1 -0.000000137 0.000001476 -0.000002691 37 1 0.000000116 0.000000669 -0.000004021 38 1 -0.000000455 0.000001551 0.000001911 39 1 -0.000000625 0.000002909 0.000000835 40 1 0.000000340 -0.000001595 0.000000075 41 1 -0.000000767 0.000003484 0.000001011 42 1 0.000000457 -0.000003122 0.000003452 43 1 0.000000878 -0.000003731 -0.000002086 44 1 -0.000000575 0.000001013 0.000006237 45 1 0.000000636 -0.000002348 -0.000002443 46 1 -0.000000336 0.000001923 -0.000000757 47 1 0.000000360 -0.000000951 -0.000002182 48 1 -0.000000640 0.000003355 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000078 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 18 39 DE= 2.27D-12 DEPred=-3.77D-12 R=-6.03D-01 Trust test=-6.03D-01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00110 0.00257 0.00386 0.00476 0.00535 Eigenvalues --- 0.00777 0.00948 0.01284 0.01473 0.01504 Eigenvalues --- 0.01578 0.01820 0.01920 0.02091 0.02102 Eigenvalues --- 0.02148 0.02154 0.02183 0.02187 0.02195 Eigenvalues --- 0.02199 0.02208 0.02216 0.02231 0.02238 Eigenvalues --- 0.02265 0.02274 0.02282 0.02305 0.02458 Eigenvalues --- 0.02503 0.02564 0.02793 0.02829 0.04059 Eigenvalues --- 0.04886 0.05067 0.05348 0.05640 0.05687 Eigenvalues --- 0.05722 0.05821 0.06718 0.06989 0.07041 Eigenvalues --- 0.07818 0.08481 0.08626 0.09225 0.12374 Eigenvalues --- 0.14223 0.14912 0.15632 0.15956 0.15980 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16027 0.16046 0.16088 0.16275 0.17245 Eigenvalues --- 0.17714 0.19580 0.20396 0.20500 0.22109 Eigenvalues --- 0.22471 0.22745 0.23260 0.23793 0.24085 Eigenvalues --- 0.24287 0.24586 0.24910 0.24971 0.25002 Eigenvalues --- 0.25429 0.25904 0.25978 0.27045 0.27791 Eigenvalues --- 0.28307 0.28976 0.29836 0.30996 0.31584 Eigenvalues --- 0.32647 0.33713 0.33976 0.34121 0.34559 Eigenvalues --- 0.34569 0.34628 0.34832 0.34939 0.35168 Eigenvalues --- 0.35476 0.35500 0.35547 0.35627 0.35654 Eigenvalues --- 0.35662 0.35752 0.35907 0.36146 0.36373 Eigenvalues --- 0.37285 0.40009 0.41041 0.41942 0.42499 Eigenvalues --- 0.42855 0.43316 0.44231 0.45927 0.46017 Eigenvalues --- 0.46639 0.46751 0.47294 0.47507 0.47657 Eigenvalues --- 0.48069 0.49333 0.49527 0.50349 0.52434 Eigenvalues --- 0.52918 0.53324 0.54980 0.56615 0.60418 Eigenvalues --- 0.63765 0.65881 1.29769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.10874428D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09764727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 0.00000 0.00000 0.00000 3.29672 R2 3.24140 -0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 0.00000 0.00000 0.00000 0.00000 2.55381 R4 2.53299 -0.00000 0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 0.00000 0.00000 0.00000 0.00000 2.53493 R10 2.44974 0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49984 -0.00000 0.00000 0.00000 0.00000 2.49984 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 -0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R41 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71731 0.00000 0.00000 -0.00000 -0.00000 2.71731 A1 1.56115 -0.00000 0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A3 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26352 0.00000 0.00000 0.00000 0.00000 2.26352 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94882 -0.00000 0.00000 -0.00000 -0.00000 1.94882 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A19 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A22 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87772 -0.00000 0.00000 0.00000 0.00000 1.87772 A24 1.89414 -0.00000 0.00000 -0.00000 -0.00000 1.89414 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91134 0.00000 0.00000 -0.00000 -0.00000 1.91134 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11552 -0.00000 0.00000 -0.00000 -0.00000 2.11552 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91790 -0.00000 0.00000 -0.00000 -0.00000 1.91790 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91862 0.00000 0.00000 -0.00000 -0.00000 1.91862 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11381 -0.00000 0.00000 0.00000 0.00000 2.11381 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 A44 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A47 2.20330 -0.00000 0.00000 0.00000 0.00000 2.20330 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12640 0.00000 0.00000 -0.00000 -0.00000 2.12640 A51 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 A52 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A53 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A54 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21849 0.00000 0.00000 0.00000 0.00000 2.21849 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09385 A78 2.08716 -0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A81 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 0.00000 0.00000 0.00000 3.14173 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13839 0.00000 0.00000 0.00001 0.00001 -3.13838 D3 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12661 -0.00000 0.00000 0.00001 0.00001 3.12662 D5 -2.90023 0.00000 0.00000 -0.00000 -0.00000 -2.90024 D6 -0.82137 -0.00000 0.00000 -0.00001 -0.00001 -0.82137 D7 1.30070 -0.00000 0.00000 -0.00001 -0.00001 1.30070 D8 3.02895 0.00000 0.00000 0.00000 0.00000 3.02895 D9 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D10 -1.01987 0.00000 0.00000 0.00001 0.00001 -1.01987 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0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000480 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-5.225996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757947 -1.550535 2.613061 2 9 0 -3.555526 -0.924592 1.740334 3 9 0 -6.938713 -0.986764 -1.491418 4 8 0 -0.783474 0.306994 -1.221690 5 7 0 -2.203999 2.004664 0.784606 6 7 0 1.569258 -1.036873 0.238636 7 7 0 -1.994837 2.742650 -0.325163 8 7 0 -3.829986 3.466247 0.764842 9 7 0 8.696977 0.780094 -1.731275 10 6 0 -1.506692 -0.179421 -0.116597 11 6 0 -0.867540 -1.537763 0.291060 12 6 0 -1.387919 0.834096 1.047076 13 6 0 -2.976265 -0.397487 -0.489798 14 6 0 -0.783515 -2.491097 -0.903643 15 6 0 0.498782 -1.349411 0.899632 16 6 0 -3.934642 -0.764491 0.453099 17 6 0 -3.420263 -0.237402 -1.803051 18 6 0 2.669184 -0.932593 1.066585 19 6 0 -5.270053 -0.968620 0.152795 20 6 0 -4.752009 -0.433204 -2.158164 21 6 0 -3.306864 2.438536 1.412998 22 6 0 2.416317 -1.173639 2.389615 23 6 0 -5.651789 -0.795546 -1.169022 24 6 0 3.973979 -0.574160 0.479384 25 6 0 -2.993698 3.608031 -0.292505 26 6 0 5.158137 -0.666281 1.223108 27 6 0 4.034408 -0.132176 -0.848551 28 6 0 6.375413 -0.316828 0.660555 29 6 0 5.247233 0.218285 -1.422490 30 6 0 6.421093 0.127627 -0.666478 31 6 0 7.681765 0.489026 -1.256197 32 1 0 -1.519412 -1.969329 1.057766 33 1 0 -0.343619 1.144367 1.132045 34 1 0 -1.719051 0.407351 1.993687 35 1 0 -0.125269 -2.073259 -1.666065 36 1 0 -1.773602 -2.651026 -1.336506 37 1 0 -0.383520 -3.455309 -0.583020 38 1 0 -1.026646 1.241818 -1.341604 39 1 0 -2.695053 0.039600 -2.559100 40 1 0 -5.980303 -1.249239 0.920255 41 1 0 -5.093557 -0.309948 -3.178695 42 1 0 -3.674941 1.985463 2.323056 43 1 0 3.095624 -1.143317 3.228577 44 1 0 -3.115235 4.364814 -1.054084 45 1 0 5.135379 -1.024669 2.246429 46 1 0 3.117580 -0.065059 -1.422121 47 1 0 7.289589 -0.391315 1.238484 48 1 0 5.290922 0.562502 -2.449671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445167 0.000000 3 F 8.740891 4.679107 0.000000 4 O 4.531193 4.239654 6.295517 0.000000 5 N 4.975521 3.364607 6.045366 2.987507 0.000000 6 N 2.561244 5.341453 8.682233 3.077967 4.877140 7 N 5.885781 4.488952 6.301634 2.864190 1.349058 8 N 7.045079 4.506259 5.880833 4.817512 2.186423 9 N 9.345228 12.848419 15.737031 9.505916 11.254355 10 C 3.802575 2.863773 5.661166 1.407436 2.463459 11 C 2.834442 3.114746 6.351376 2.387177 3.818180 12 C 3.569806 2.876128 6.369521 2.406344 1.450898 13 C 4.990150 2.363657 4.129345 2.416670 2.826805 14 C 3.953222 4.138671 6.363566 2.816109 5.007976 15 C 1.744551 4.162291 7.820804 2.981252 4.309069 16 C 5.225294 1.351420 3.585387 3.725971 3.282262 17 C 6.219630 3.611939 3.610838 2.754451 3.633473 18 C 2.535008 6.261072 9.942737 4.323613 5.696921 19 C 6.536690 2.337054 2.342690 4.862694 4.317440 20 C 7.373780 4.107472 2.352160 4.144170 4.592978 21 C 5.820269 3.388157 5.775694 4.225228 1.341429 22 C 1.715275 6.012196 10.129853 5.047025 5.833094 23 C 7.480567 3.588220 1.340402 4.991879 4.852329 24 C 3.981048 7.642398 11.096899 5.128688 6.701560 25 C 7.009133 4.999275 6.173547 4.079867 2.086762 26 C 4.698462 8.732822 12.401821 6.498234 7.843933 27 C 4.972897 8.058372 11.025108 4.852225 6.793454 28 C 6.073733 10.007939 13.503546 7.428436 8.888814 29 C 6.290317 9.423280 12.245578 6.034701 7.973913 30 C 6.755947 10.316630 13.431561 7.228155 8.945453 31 C 8.189641 11.715555 14.696655 8.467266 10.207368 32 H 2.789390 2.388124 6.068987 3.304418 4.041769 33 H 3.266398 3.868715 7.410773 2.536678 2.078903 34 H 3.217524 2.282740 6.429183 3.350228 2.061180 35 H 4.400481 4.968869 6.901739 2.509245 5.191952 36 H 4.818600 3.952566 5.428825 3.121445 5.134181 37 H 3.891793 4.675910 7.063248 3.837029 5.915729 38 H 5.159591 4.537280 6.319934 0.973348 2.547324 39 H 6.418956 4.489457 4.494666 2.348254 3.909346 40 H 6.954164 2.580207 2.608373 5.832395 4.986658 41 H 8.326079 5.190392 2.590287 4.773604 5.423534 42 H 5.677841 2.970226 5.834086 4.872686 2.128583 43 H 2.451412 6.819128 11.090122 6.079119 6.630896 44 H 7.964976 5.998370 6.591633 4.683065 3.127529 45 H 4.424123 8.706204 12.639488 6.988133 8.073429 46 H 4.904814 7.434398 10.098683 3.923878 6.121487 47 H 6.774629 10.869810 14.500053 8.468438 9.801783 48 H 7.116463 9.900871 12.364564 6.202540 8.289404 6 7 8 9 10 6 N 0.000000 7 N 5.225461 0.000000 8 N 7.050306 2.253768 0.000000 9 N 7.614873 10.961007 13.052617 0.000000 10 C 3.212924 2.969897 4.411975 10.375101 0.000000 11 C 2.488297 4.469057 5.834438 10.047004 1.555568 12 C 3.591518 2.427749 3.601605 10.460750 1.547727 13 C 4.647710 3.294050 4.151071 11.797989 1.531821 14 C 2.992508 5.403152 6.895996 10.063071 2.546816 15 C 1.296347 4.946031 6.476647 8.869434 2.534467 16 C 5.514808 4.082717 4.243498 12.911818 2.561602 17 C 5.450041 3.618937 4.525368 12.160096 2.551321 18 C 1.380657 6.098973 7.853664 6.862624 4.405125 19 C 6.840190 4.972827 4.702812 14.201607 3.854646 20 C 6.787303 4.587803 4.959819 13.510350 3.842458 21 C 6.101980 2.198887 1.322857 12.519149 3.526185 22 C 2.315800 6.493506 7.948882 7.761798 4.760206 23 C 7.360928 5.157928 5.022118 14.445963 4.320768 24 C 2.460639 6.875703 8.792510 5.387739 5.527094 25 C 6.532825 1.321995 1.355530 12.113594 4.072704 26 C 3.739864 8.073599 9.903239 4.831539 6.815555 27 C 2.842080 6.700027 8.797748 4.832285 5.589435 28 C 4.878074 8.966222 10.884516 3.509096 7.921516 29 C 4.226377 7.747524 9.885827 3.508805 6.890503 30 C 5.071055 8.819452 10.875646 2.595988 7.952762 31 C 6.475001 9.979092 12.061046 1.158048 9.282955 32 H 3.328713 4.933688 5.913547 10.941329 2.140809 33 H 3.035636 2.721118 4.204844 9.490188 2.159690 34 H 3.997369 3.302536 3.914454 11.068329 2.200613 35 H 2.751982 5.337255 7.093685 9.272427 2.809948 36 H 4.032527 5.492131 6.787150 11.025491 2.769161 37 H 3.215166 6.409176 7.848745 10.085264 3.494354 38 H 3.798461 2.055005 4.152578 9.742375 1.936751 39 H 5.212530 3.575928 4.906992 11.446046 2.725068 40 H 7.583243 5.776693 5.184961 15.052288 4.715164 41 H 7.523275 5.202217 5.604261 13.909063 4.717953 42 H 6.401636 3.226320 2.155178 13.074971 3.916623 43 H 3.358701 7.324111 8.676528 7.724947 5.770667 44 H 7.265935 2.101911 2.150995 12.362733 4.910841 45 H 4.092506 8.464382 10.136133 5.635980 7.100383 46 H 2.469785 5.934927 8.094541 5.651506 4.806388 47 H 5.842828 9.923069 11.779222 3.488898 8.902567 48 H 4.861664 7.896130 10.097316 3.487786 7.225042 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530142 0.000000 14 C 1.530758 3.902245 3.059840 0.000000 15 C 1.507538 2.889478 3.861687 2.489886 0.000000 16 C 3.167226 3.064977 1.393640 3.840770 4.494082 17 C 3.548610 3.660840 1.395491 3.583366 4.888759 18 C 3.670979 4.425117 5.880456 4.269879 2.216361 19 C 4.441302 4.372698 2.449609 4.854175 5.829427 20 C 4.723119 4.816297 2.436799 4.643026 6.144946 21 C 4.797916 2.527939 3.431174 6.002949 5.393981 22 C 3.914107 4.506176 6.162253 4.777046 2.434725 23 C 5.056853 5.074190 2.788947 5.161919 6.512727 24 C 4.940071 5.572739 7.019716 5.312359 3.585333 25 C 5.598240 3.473862 4.010411 6.515961 6.180197 26 C 6.159301 6.718108 8.317139 6.569342 4.720264 27 C 5.225274 5.824837 7.024858 5.364693 4.127767 28 C 7.354425 7.857694 9.422510 7.643586 5.971446 29 C 6.588658 7.106563 8.299097 6.631732 5.513412 30 C 7.537545 8.025961 9.413676 7.669442 6.301437 31 C 8.921463 9.363937 10.722261 8.981447 7.721573 32 H 1.095000 2.806528 2.643495 2.158914 2.117171 33 H 2.859296 1.092727 3.455215 4.189765 2.642458 34 H 2.721668 1.089877 2.897593 4.203658 3.033472 35 H 2.160570 4.172306 3.509985 1.090488 2.737918 36 H 2.170087 4.239846 2.691051 1.092346 3.443580 37 H 2.162239 4.697343 4.010149 1.092017 2.722411 38 H 3.227534 2.450009 2.685872 3.766374 3.750271 39 H 3.735143 3.917184 2.133574 3.577561 4.908438 40 H 5.159407 5.044438 3.426073 5.645832 6.479893 41 H 5.604101 5.735654 3.423559 5.339451 6.999106 42 H 4.942027 2.860811 3.752165 6.229889 5.528787 43 H 4.948865 5.363886 7.158939 5.825759 3.494288 44 H 6.457705 4.456956 4.797628 7.243139 7.037790 45 H 6.334175 6.888170 8.583651 6.863430 4.839148 46 H 4.580942 5.215836 6.173709 4.623097 3.728029 47 H 8.291605 8.765696 10.410320 8.612364 6.866428 48 H 7.060409 7.543734 8.550384 6.972335 6.151248 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634391 6.767530 0.000000 19 C 1.383898 2.789576 7.991733 0.000000 20 C 2.756181 1.392118 8.106942 2.428081 0.000000 21 C 3.402190 4.185269 6.870056 4.129278 4.805053 22 C 6.652231 7.247113 1.368376 8.007851 8.521469 23 C 2.362379 2.386048 8.617152 1.386679 1.385387 24 C 7.910955 7.745820 1.475049 9.258206 9.116984 25 C 4.534341 4.153440 7.384621 5.130869 4.785804 26 C 9.125853 9.106620 2.508049 10.487332 10.473697 27 C 8.099375 7.516266 2.484402 9.395495 8.888579 28 C 10.321854 10.101035 3.778909 11.674739 11.479470 29 C 9.422872 8.687805 3.763822 10.700634 10.047412 30 C 10.454214 9.913492 4.266661 11.770975 11.286181 31 C 11.808214 11.139199 5.704585 13.109522 12.500511 32 H 2.765971 3.846697 4.315002 3.985937 4.811608 33 H 4.123125 4.470997 3.659922 5.449165 5.722596 34 H 2.942018 4.210112 4.680980 4.229869 5.209917 35 H 4.551380 3.774403 4.071544 5.567520 4.933423 36 H 3.381094 2.958840 5.335374 4.156161 3.803257 37 H 4.574332 4.589685 4.290023 5.532020 5.540568 38 H 3.962660 2.851390 4.917987 5.012561 4.165429 39 H 3.355069 1.083638 6.547197 3.873179 2.148339 40 H 2.153589 3.872211 8.656518 1.082680 3.413398 41 H 3.839221 2.167388 8.869624 3.400563 1.083203 42 H 3.335631 4.693693 7.095188 3.997627 5.204936 43 H 7.567789 8.282194 2.213699 8.914903 9.544977 44 H 5.408585 4.672728 8.125224 5.877526 5.188352 45 H 9.249271 9.498267 2.735439 10.614116 10.840236 46 H 7.330723 6.551198 2.673450 8.581910 7.912504 47 H 11.257862 11.134431 4.655177 12.619692 12.511557 48 H 9.762070 8.771699 4.633884 10.984141 10.096379 21 22 23 24 25 21 C 0.000000 22 C 6.837864 0.000000 23 C 4.756552 8.826165 0.000000 24 C 7.934649 2.536665 9.768401 0.000000 25 C 2.091538 7.702363 5.217779 8.163030 0.000000 26 C 9.018436 3.022538 11.072195 1.401372 9.328410 27 C 8.100460 3.766775 9.714174 1.400862 7.980765 28 C 10.094785 4.404341 12.174979 2.421968 10.202601 29 C 9.281276 4.948100 10.949008 2.422038 8.982215 30 C 10.212624 5.203003 12.118551 2.791751 10.044469 31 C 11.474980 6.616748 13.395573 4.229691 11.163440 32 H 4.769743 4.230473 4.838687 5.697225 5.924837 33 H 3.245709 3.817313 6.102036 4.692649 3.888688 34 H 2.642738 4.444947 5.188075 5.972191 4.134701 35 H 6.321351 4.870064 5.694034 4.863546 6.510884 36 H 5.984506 5.798454 4.302464 6.375384 6.461762 37 H 6.875132 4.677784 5.930632 5.330808 7.535794 38 H 3.770857 5.622314 5.056934 5.623168 3.250979 39 H 4.680467 7.217190 3.372251 7.354255 4.237964 40 H 4.581458 8.524550 2.163062 9.986883 5.829551 41 H 5.641815 9.388836 2.141545 9.781184 5.300005 42 H 1.081185 6.862053 4.882269 8.273861 3.152456 43 H 7.557635 1.079924 9.796788 2.941685 8.488413 44 H 3.135883 8.551701 5.751228 8.775075 1.080506 45 H 9.162962 2.726903 11.317279 2.162003 9.694843 46 H 7.455157 4.031136 8.803381 2.146700 7.219095 47 H 10.969200 5.068128 13.169615 3.406309 11.139331 48 H 9.610497 5.890351 11.100778 3.406715 9.086448 26 27 28 29 30 26 C 0.000000 27 C 2.416569 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790982 1.386785 2.428623 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722268 2.455585 2.455178 1.437940 32 H 6.805508 6.152569 8.075692 7.531588 8.391774 33 H 5.792759 4.971866 6.892226 6.216181 7.073173 34 H 7.003013 6.439853 8.235412 7.761129 8.568353 35 H 6.183955 4.662515 7.124400 5.845877 6.978390 36 H 7.651134 6.349464 8.708799 7.585016 8.678875 37 H 6.461482 5.534601 7.555112 6.775351 7.690719 38 H 6.962049 5.267374 7.824864 6.357336 7.560823 39 H 8.745054 6.945583 9.631540 8.025193 9.310955 40 H 11.157797 10.230882 12.393569 11.562857 12.578081 41 H 11.162440 9.422363 12.094509 10.502153 11.793637 42 H 9.287890 8.601021 10.443853 9.836525 10.691996 43 H 2.916065 4.304266 4.246744 5.302434 5.276883 44 H 9.947171 8.448820 10.720548 9.341322 10.442488 45 H 1.084502 3.404054 2.133943 3.875359 3.386129 46 H 3.394492 1.083540 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156958 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398807 3.329131 0.000000 34 H 9.947047 2.562111 1.782536 0.000000 35 H 8.226972 3.061649 4.269686 4.699719 0.000000 36 H 9.963450 2.502372 4.748011 4.521818 1.777477 37 H 9.003320 2.488085 4.909182 4.831481 1.774751 38 H 8.741305 4.038720 2.568065 3.507125 3.450724 39 H 10.467945 4.301122 4.513791 4.670727 3.444630 40 H 13.943121 4.520729 6.127513 4.696256 6.453642 41 H 12.943848 5.785815 6.577189 6.217342 5.484633 42 H 12.001047 4.678424 3.636434 2.534646 6.707197 43 H 6.618945 5.166554 4.632207 5.206786 5.932661 44 H 11.473351 6.864978 4.778314 5.186497 7.124830 45 H 4.587345 6.825801 5.997165 7.006980 6.639395 46 H 4.600687 5.592655 4.468375 5.940027 3.822100 47 H 2.674367 8.951050 7.786881 9.075450 8.139132 48 H 2.673183 8.068019 6.701888 8.301038 6.074241 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963862 4.801256 0.000000 39 H 3.095687 4.632760 2.389813 0.000000 40 H 4.975371 6.200852 5.988329 4.955794 0.000000 41 H 4.460539 6.230190 4.724684 2.501780 4.297671 42 H 6.205201 6.991476 4.582162 5.346215 4.212582 43 H 6.842700 5.654912 6.600646 8.272149 9.365470 44 H 7.148549 8.296896 3.768020 4.598815 6.604863 45 H 7.950879 6.661234 7.482078 9.248862 11.196766 46 H 5.533374 4.945259 4.346150 5.923713 9.468923 47 H 9.689082 8.460647 8.859105 10.691137 13.301404 48 H 7.840497 7.199061 6.449880 8.003823 11.902912 41 42 43 44 45 41 H 0.000000 42 H 6.127858 0.000000 43 H 10.431219 7.513307 0.000000 44 H 5.502829 4.168891 9.341063 0.000000 45 H 11.600600 9.310666 2.267002 10.392908 0.000000 46 H 8.400494 8.023050 4.774109 7.655534 4.295418 47 H 13.147638 11.271481 4.702693 11.667776 2.461241 48 H 10.446532 10.256239 6.322314 9.331062 4.959502 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617379 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6565251157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3199 624. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000000642 -0.000003087 -0.000002004 2 9 0.000000504 -0.000002430 -0.000000171 3 9 -0.000000458 0.000001254 0.000000569 4 8 -0.000000242 0.000001303 0.000000506 5 7 -0.000000384 -0.000001224 0.000003147 6 7 -0.000000023 -0.000000281 -0.000001384 7 7 -0.000000286 0.000000355 0.000003841 8 7 -0.000000055 -0.000001474 0.000005228 9 7 -0.000000665 0.000002658 -0.000001035 10 6 0.000000082 0.000000078 0.000000365 11 6 0.000000319 -0.000000536 -0.000001469 12 6 0.000000413 -0.000001387 0.000001413 13 6 -0.000000192 0.000000273 0.000000375 14 6 -0.000000077 0.000001066 -0.000002689 15 6 0.000000401 -0.000000898 -0.000001883 16 6 0.000000396 -0.000000840 0.000000282 17 6 -0.000000466 0.000001926 0.000000604 18 6 0.000000391 -0.000001019 -0.000001639 19 6 -0.000000200 -0.000000592 -0.000000046 20 6 -0.000000539 0.000002223 0.000000694 21 6 0.000000346 -0.000001772 0.000003961 22 6 0.000000708 -0.000002791 -0.000001910 23 6 0.000000022 0.000001000 0.000000832 24 6 0.000000237 -0.000000376 -0.000001559 25 6 -0.000000199 0.000000114 0.000005376 26 6 0.000000329 -0.000001073 -0.000002086 27 6 -0.000000183 0.000001359 -0.000001061 28 6 0.000000097 -0.000000377 -0.000001955 29 6 -0.000000391 0.000002117 -0.000000904 30 6 -0.000000264 0.000001197 -0.000001236 31 6 -0.000000076 0.000002256 -0.000001375 32 1 0.000000368 -0.000001507 -0.000001857 33 1 0.000000236 -0.000001407 0.000001710 34 1 0.000000367 -0.000002606 0.000001006 35 1 -0.000000274 0.000001998 -0.000002414 36 1 -0.000000178 0.000001481 -0.000002734 37 1 0.000000095 0.000000652 -0.000004057 38 1 -0.000000433 0.000001599 0.000001899 39 1 -0.000000639 0.000002914 0.000000854 40 1 0.000000391 -0.000001600 0.000000130 41 1 -0.000000759 0.000003485 0.000001016 42 1 0.000000349 -0.000003189 0.000003412 43 1 0.000000947 -0.000003764 -0.000002103 44 1 -0.000000640 0.000001024 0.000006241 45 1 0.000000635 -0.000002467 -0.000002393 46 1 -0.000000347 0.000001987 -0.000000777 47 1 0.000000352 -0.000001018 -0.000002176 48 1 -0.000000658 0.000003398 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000072 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 18 40 DE= 1.82D-12 DEPred=-5.23D-11 R=-3.48D-02 Trust test=-3.48D-02 RLast= 2.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00263 0.00317 0.00457 0.00546 Eigenvalues --- 0.00771 0.00953 0.01275 0.01466 0.01509 Eigenvalues --- 0.01599 0.01820 0.01934 0.02092 0.02103 Eigenvalues --- 0.02148 0.02154 0.02182 0.02188 0.02194 Eigenvalues --- 0.02199 0.02208 0.02216 0.02236 0.02238 Eigenvalues --- 0.02267 0.02274 0.02282 0.02306 0.02478 Eigenvalues --- 0.02504 0.02586 0.02792 0.02837 0.04059 Eigenvalues --- 0.04898 0.05089 0.05343 0.05639 0.05692 Eigenvalues --- 0.05721 0.05821 0.06715 0.06992 0.07083 Eigenvalues --- 0.07812 0.08449 0.08681 0.09237 0.12390 Eigenvalues --- 0.14310 0.15035 0.15648 0.15950 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16026 0.16049 0.16088 0.16268 0.17240 Eigenvalues --- 0.17649 0.19584 0.20468 0.20925 0.22105 Eigenvalues --- 0.22477 0.22739 0.23256 0.23783 0.24086 Eigenvalues --- 0.24286 0.24552 0.24892 0.24966 0.25001 Eigenvalues --- 0.25386 0.25929 0.25973 0.27019 0.27776 Eigenvalues --- 0.28399 0.29044 0.29891 0.30929 0.31631 Eigenvalues --- 0.32635 0.33775 0.33971 0.34100 0.34558 Eigenvalues --- 0.34572 0.34631 0.34853 0.34940 0.35131 Eigenvalues --- 0.35475 0.35500 0.35546 0.35622 0.35659 Eigenvalues --- 0.35667 0.35746 0.35907 0.36149 0.36370 Eigenvalues --- 0.37226 0.40018 0.40835 0.41949 0.42532 Eigenvalues --- 0.42963 0.43429 0.44263 0.45906 0.46030 Eigenvalues --- 0.46623 0.46746 0.47285 0.47508 0.47656 Eigenvalues --- 0.48072 0.49204 0.49501 0.50268 0.52509 Eigenvalues --- 0.52914 0.53327 0.54969 0.56636 0.60471 Eigenvalues --- 0.63668 0.65828 1.29831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.88770836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52579 0.47421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 -0.00000 0.00000 0.00000 3.29672 R2 3.24140 0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55381 -0.00000 -0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 0.00000 0.00000 0.00000 2.65967 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 0.00000 0.00000 0.00000 0.00000 2.74180 R9 2.53493 -0.00000 -0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 -0.00000 -0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R41 2.64725 0.00000 -0.00000 0.00000 -0.00000 2.64725 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64605 -0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71731 0.00000 0.00000 0.00000 0.00000 2.71731 A1 1.56115 0.00000 0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A3 2.09781 -0.00000 -0.00000 0.00000 0.00000 2.09781 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26352 -0.00000 -0.00000 0.00000 0.00000 2.26352 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94882 0.00000 0.00000 -0.00000 0.00000 1.94882 A17 1.85776 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.399983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757950 -1.550518 2.613069 2 9 0 -3.555527 -0.924586 1.740338 3 9 0 -6.938713 -0.986784 -1.491416 4 8 0 -0.783475 0.306988 -1.221693 5 7 0 -2.204005 2.004669 0.784590 6 7 0 1.569258 -1.036867 0.238641 7 7 0 -1.994842 2.742649 -0.325183 8 7 0 -3.829984 3.466260 0.764822 9 7 0 8.696979 0.780091 -1.731274 10 6 0 -1.506693 -0.179421 -0.116597 11 6 0 -0.867539 -1.537759 0.291070 12 6 0 -1.387925 0.834104 1.047070 13 6 0 -2.976266 -0.397492 -0.489797 14 6 0 -0.783515 -2.491101 -0.903626 15 6 0 0.498783 -1.349401 0.899639 16 6 0 -3.934642 -0.764493 0.453102 17 6 0 -3.420263 -0.237417 -1.803051 18 6 0 2.669186 -0.932586 1.066589 19 6 0 -5.270053 -0.968627 0.152799 20 6 0 -4.752009 -0.433224 -2.158164 21 6 0 -3.306866 2.438551 1.412983 22 6 0 2.416320 -1.173628 2.389620 23 6 0 -5.651789 -0.795562 -1.169020 24 6 0 3.973981 -0.574158 0.479385 25 6 0 -2.993698 3.608034 -0.292528 26 6 0 5.158148 -0.666349 1.223087 27 6 0 4.034401 -0.132104 -0.848527 28 6 0 6.375424 -0.316898 0.660534 29 6 0 5.247226 0.218357 -1.422465 30 6 0 6.421095 0.127628 -0.666476 31 6 0 7.681767 0.489026 -1.256196 32 1 0 -1.519410 -1.969321 1.057780 33 1 0 -0.343625 1.144377 1.132042 34 1 0 -1.719061 0.407363 1.993681 35 1 0 -0.125270 -2.073268 -1.666053 36 1 0 -1.773602 -2.651035 -1.336487 37 1 0 -0.383518 -3.455311 -0.582998 38 1 0 -1.026648 1.241811 -1.341612 39 1 0 -2.695053 0.039582 -2.559102 40 1 0 -5.980302 -1.249242 0.920261 41 1 0 -5.093556 -0.309975 -3.178695 42 1 0 -3.674943 1.985484 2.323044 43 1 0 3.095630 -1.143300 3.228580 44 1 0 -3.115234 4.364813 -1.054110 45 1 0 5.135396 -1.024797 2.246386 46 1 0 3.117566 -0.064933 -1.422079 47 1 0 7.289608 -0.391441 1.238444 48 1 0 5.290908 0.562628 -2.449629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445170 0.000000 3 F 8.740893 4.679107 0.000000 4 O 4.531194 4.239655 6.295518 0.000000 5 N 4.975527 3.364610 6.045366 2.987508 0.000000 6 N 2.561244 5.341454 8.682233 3.077966 4.877142 7 N 5.885785 4.488956 6.301637 2.864190 1.349059 8 N 7.045084 4.506271 5.880850 4.817516 2.186423 9 N 9.345226 12.848422 15.737034 9.505920 11.254360 10 C 3.802576 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114745 6.351376 2.387177 3.818180 12 C 3.569811 2.876128 6.369520 2.406345 1.450898 13 C 4.990151 2.363657 4.129345 2.416670 2.826806 14 C 3.953221 4.138668 6.363563 2.816109 5.007975 15 C 1.744551 4.162292 7.820804 2.981251 4.309070 16 C 5.225295 1.351420 3.585387 3.725972 3.282263 17 C 6.219631 3.611939 3.610838 2.754452 3.633473 18 C 2.535008 6.261075 9.942738 4.323615 5.696927 19 C 6.536692 2.337054 2.342690 4.862695 4.317442 20 C 7.373782 4.107472 2.352160 4.144170 4.592978 21 C 5.820275 3.388168 5.775705 4.225231 1.341429 22 C 1.715275 6.012200 10.129856 5.047028 5.833103 23 C 7.480568 3.588220 1.340403 4.991880 4.852329 24 C 3.981048 7.642401 11.096900 5.128691 6.701567 25 C 7.009138 4.999284 6.173559 4.079870 2.086762 26 C 4.698462 8.732833 12.401824 6.498247 7.843973 27 C 4.972895 8.058366 11.025108 4.852214 6.793422 28 C 6.073732 10.007949 13.503550 7.428448 8.888850 29 C 6.290315 9.423275 12.245579 6.034693 7.973885 30 C 6.755946 10.316632 13.431564 7.228158 8.945459 31 C 8.189640 11.715558 14.696658 8.467270 10.207373 32 H 2.789389 2.388123 6.068988 3.304418 4.041770 33 H 3.266399 3.868714 7.410773 2.536683 2.078904 34 H 3.217533 2.282735 6.429177 3.350228 2.061179 35 H 4.400481 4.968866 6.901735 2.509244 5.191952 36 H 4.818598 3.952561 5.428821 3.121446 5.134179 37 H 3.891790 4.675907 7.063245 3.837029 5.915729 38 H 5.159592 4.537282 6.319936 0.973349 2.547324 39 H 6.418956 4.489457 4.494666 2.348254 3.909344 40 H 6.954165 2.580206 2.608374 5.832395 4.986659 41 H 8.326080 5.190392 2.590287 4.773604 5.423534 42 H 5.677848 2.970238 5.834095 4.872689 2.128583 43 H 2.451413 6.819134 11.090125 6.079122 6.630907 44 H 7.964980 5.998379 6.591648 4.683069 3.127529 45 H 4.424124 8.706220 12.639490 6.988152 8.073495 46 H 4.904811 7.434384 10.098681 3.923850 6.121418 47 H 6.774630 10.869825 14.500057 8.468456 9.801837 48 H 7.116460 9.900861 12.364565 6.202524 8.289353 6 7 8 9 10 6 N 0.000000 7 N 5.225461 0.000000 8 N 7.050307 2.253768 0.000000 9 N 7.614874 10.961011 13.052617 0.000000 10 C 3.212924 2.969897 4.411980 10.375104 0.000000 11 C 2.488298 4.469057 5.834443 10.047006 1.555568 12 C 3.591521 2.427750 3.601606 10.460755 1.547727 13 C 4.647710 3.294052 4.151082 11.797992 1.531822 14 C 2.992509 5.403151 6.896002 10.063075 2.546815 15 C 1.296346 4.946031 6.476649 8.869434 2.534467 16 C 5.514808 4.082719 4.243512 12.911821 2.561602 17 C 5.450041 3.618938 4.525380 12.160101 2.551322 18 C 1.380657 6.098978 7.853669 6.862623 4.405128 19 C 6.840190 4.972830 4.702828 14.201610 3.854646 20 C 6.787303 4.587805 4.959833 13.510354 3.842459 21 C 6.101983 2.198887 1.322857 12.519151 3.526189 22 C 2.315800 6.493514 7.948889 7.761796 4.760210 23 C 7.360928 5.157931 5.022134 14.445967 4.320768 24 C 2.460640 6.875709 8.792515 5.387738 5.527097 25 C 6.532826 1.321995 1.355530 12.113595 4.072708 26 C 3.739859 8.073640 9.903281 4.831539 6.815567 27 C 2.842087 6.699990 8.797708 4.832285 5.589426 28 C 4.878071 8.966259 10.884553 3.509096 7.921527 29 C 4.226382 7.747492 9.885790 3.508805 6.890496 30 C 5.071055 8.819456 10.875647 2.595988 7.952765 31 C 6.475001 9.979096 12.061047 1.158048 9.282958 32 H 3.328713 4.933688 5.913553 10.941330 2.140809 33 H 3.035640 2.721120 4.204842 9.490196 2.159691 34 H 3.997376 3.302536 3.914453 11.068338 2.200611 35 H 2.751983 5.337255 7.093689 9.272433 2.809947 36 H 4.032528 5.492131 6.787157 11.025496 2.769160 37 H 3.215167 6.409176 7.848751 10.085267 3.494354 38 H 3.798460 2.055004 4.152581 9.742379 1.936751 39 H 5.212529 3.575928 4.907001 11.446050 2.725068 40 H 7.583243 5.776696 5.184977 15.052290 4.715164 41 H 7.523274 5.202218 5.604274 13.909067 4.717953 42 H 6.401640 3.226320 2.155177 13.074974 3.916627 43 H 3.358701 7.324120 8.676536 7.724941 5.770671 44 H 7.265936 2.101911 2.150995 12.362733 4.910845 45 H 4.092496 8.464450 10.136205 5.635981 7.100401 46 H 2.469798 5.934847 8.094461 5.651506 4.806367 47 H 5.842823 9.923127 11.779282 3.488898 8.902583 48 H 4.861671 7.896069 10.097249 3.487786 7.225029 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902245 3.059838 0.000000 15 C 1.507538 2.889480 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840767 4.494082 17 C 3.548610 3.660839 1.395491 3.583364 4.888759 18 C 3.670979 4.425124 5.880458 4.269878 2.216361 19 C 4.441301 4.372697 2.449609 4.854172 5.829428 20 C 4.723119 4.816296 2.436799 4.643024 6.144945 21 C 4.797921 2.527939 3.431182 6.002953 5.393984 22 C 3.914107 4.506185 6.162257 4.777044 2.434725 23 C 5.056853 5.074189 2.788947 5.161916 6.512727 24 C 4.940071 5.572746 7.019719 5.312359 3.585333 25 C 5.598243 3.473862 4.010419 6.515965 6.180198 26 C 6.159295 6.718140 8.317147 6.569321 4.720260 27 C 5.225281 5.824814 7.024853 5.364719 4.127770 28 C 7.354422 7.857722 9.422518 7.643569 5.971443 29 C 6.588664 7.106544 8.299094 6.631756 5.513415 30 C 7.537546 8.025966 9.413679 7.669445 6.301437 31 C 8.921464 9.363942 10.722264 8.981451 7.721573 32 H 1.095000 2.806527 2.643495 2.158914 2.117171 33 H 2.859296 1.092727 3.455216 4.189767 2.642459 34 H 2.721668 1.089877 2.897589 4.203657 3.033476 35 H 2.160570 4.172307 3.509983 1.090488 2.737919 36 H 2.170087 4.239845 2.691048 1.092346 3.443581 37 H 2.162239 4.697343 4.010147 1.092017 2.722412 38 H 3.227534 2.450010 2.685873 3.766374 3.750270 39 H 3.735143 3.917183 2.133574 3.577560 4.908437 40 H 5.159406 5.044437 3.426073 5.645828 6.479892 41 H 5.604101 5.735653 3.423559 5.339449 6.999106 42 H 4.942032 2.860811 3.752172 6.229893 5.528791 43 H 4.948865 5.363895 7.158943 5.825758 3.494289 44 H 6.457709 4.456957 4.797637 7.243143 7.037791 45 H 6.334163 6.888221 8.583662 6.863390 4.839140 46 H 4.580956 5.215784 6.173697 4.623150 3.728037 47 H 8.291599 8.765737 10.410332 8.612337 6.866424 48 H 7.060420 7.543699 8.550376 6.972374 6.151252 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634393 6.767531 0.000000 19 C 1.383898 2.789576 7.991734 0.000000 20 C 2.756182 1.392118 8.106943 2.428080 0.000000 21 C 3.402200 4.185276 6.870062 4.129289 4.805062 22 C 6.652234 7.247115 1.368376 8.007854 8.521471 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910957 7.745822 1.475049 9.258208 9.116985 25 C 4.534351 4.153449 7.384625 5.130881 4.785815 26 C 9.125861 9.106625 2.508048 10.487338 10.473701 27 C 8.099371 7.516264 2.484402 9.395492 8.888578 28 C 10.321862 10.101042 3.778909 11.674745 11.479475 29 C 9.422868 8.687804 3.763821 10.700632 10.047413 30 C 10.454216 9.913496 4.266660 11.770978 11.286184 31 C 11.808216 11.139203 5.704584 13.109525 12.500515 32 H 2.765970 3.846698 4.315001 3.985938 4.811609 33 H 4.123124 4.470999 3.659930 5.449165 5.722598 34 H 2.942012 4.210108 4.680991 4.229863 5.209912 35 H 4.551376 3.774400 4.071544 5.567516 4.933419 36 H 3.381089 2.958838 5.335373 4.156156 3.803254 37 H 4.574329 4.589683 4.290021 5.532017 5.540566 38 H 3.962662 2.851392 4.917989 5.012563 4.165431 39 H 3.355069 1.083638 6.547198 3.873179 2.148339 40 H 2.153588 3.872211 8.656519 1.082680 3.413398 41 H 3.839221 2.167388 8.869625 3.400563 1.083203 42 H 3.335641 4.693699 7.095195 3.997638 5.204944 43 H 7.567793 8.282197 2.213698 8.914908 9.544980 44 H 5.408595 4.672738 8.125228 5.877539 5.188365 45 H 9.249282 9.498274 2.735437 10.614124 10.840239 46 H 7.330711 6.551191 2.673450 8.581902 7.912500 47 H 11.257873 11.134440 4.655177 12.619700 12.511563 48 H 9.762063 8.771695 4.633884 10.984137 10.096378 21 22 23 24 25 21 C 0.000000 22 C 6.837873 0.000000 23 C 4.756562 8.826167 0.000000 24 C 7.934654 2.536665 9.768403 0.000000 25 C 2.091538 7.702370 5.217791 8.163034 0.000000 26 C 9.018476 3.022541 11.072199 1.401372 9.328453 27 C 8.100425 3.766770 9.714173 1.400862 7.980723 28 C 10.094820 4.404342 12.174983 2.421967 10.202640 29 C 9.281245 4.948095 10.949008 2.422038 8.982177 30 C 10.212626 5.203000 12.118554 2.791750 10.044471 31 C 11.474982 6.616745 13.395576 4.229690 11.163441 32 H 4.769748 4.230472 4.838688 5.697224 5.924841 33 H 3.245706 3.817321 6.102036 4.692658 3.888688 34 H 2.642737 4.444960 5.188068 5.972202 4.134700 35 H 6.321354 4.870063 5.694030 4.863548 6.510887 36 H 5.984511 5.798453 4.302459 6.375384 6.461767 37 H 6.875137 4.677780 5.930629 5.330807 7.535798 38 H 3.770859 5.622318 5.056936 5.623171 3.250981 39 H 4.680473 7.217192 3.372251 7.354257 4.237971 40 H 4.581469 8.524553 2.163062 9.986884 5.829562 41 H 5.641823 9.388838 2.141545 9.781185 5.300016 42 H 1.081185 6.862063 4.882278 8.273867 3.152456 43 H 7.557645 1.079924 9.796792 2.941682 8.488421 44 H 3.135883 8.551707 5.751242 8.775079 1.080506 45 H 9.163030 2.726910 11.317283 2.162002 9.694915 46 H 7.455087 4.031129 8.803376 2.146701 7.219011 47 H 10.969255 5.068131 13.169621 3.406308 11.139392 48 H 9.610440 5.890345 11.100776 3.406714 9.086378 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805501 6.152576 8.075686 7.531594 8.391774 33 H 5.792799 4.971837 6.892261 6.216159 7.073180 34 H 7.003047 6.439836 8.235442 7.761116 8.568362 35 H 6.183935 4.662546 7.124385 5.845904 6.978395 36 H 7.651114 6.349489 8.708783 7.585039 8.678879 37 H 6.461448 5.534638 7.555084 6.775383 7.690720 38 H 6.962072 5.267351 7.824885 6.357317 7.560826 39 H 8.745059 6.945581 9.631546 8.025192 9.310958 40 H 11.157802 10.230879 12.393574 11.562854 12.578083 41 H 11.162443 9.422363 12.094512 10.502155 11.793640 42 H 9.287929 8.600990 10.443887 9.836497 10.691999 43 H 2.916071 4.304255 4.246746 5.302424 5.276878 44 H 9.947214 8.448776 10.720588 9.341281 10.442489 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394492 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156958 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398814 3.329129 0.000000 34 H 9.947056 2.562109 1.782536 0.000000 35 H 8.226978 3.061649 4.269690 4.699719 0.000000 36 H 9.963455 2.502371 4.748012 4.521814 1.777477 37 H 9.003322 2.488085 4.909183 4.831480 1.774751 38 H 8.741308 4.038720 2.568069 3.507124 3.450723 39 H 10.467949 4.301123 4.513794 4.670724 3.444627 40 H 13.943123 4.520728 6.127511 4.696249 6.453637 41 H 12.943852 5.785817 6.577192 6.217337 5.484629 42 H 12.001050 4.678429 3.636431 2.534644 6.707201 43 H 6.618939 5.166553 4.632214 5.206801 5.932661 44 H 11.473352 6.864983 4.778315 5.186496 7.124834 45 H 4.587346 6.825786 5.997228 7.007033 6.639358 46 H 4.600687 5.592668 4.468311 5.939986 3.822162 47 H 2.674367 8.951041 7.786931 9.075493 8.139107 48 H 2.673183 8.068030 6.701847 8.301010 6.074284 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963863 4.801256 0.000000 39 H 3.095687 4.632759 2.389814 0.000000 40 H 4.975365 6.200848 5.988331 4.955794 0.000000 41 H 4.460537 6.230188 4.724686 2.501780 4.297672 42 H 6.205205 6.991481 4.582163 5.346220 4.212592 43 H 6.842698 5.654908 6.600650 8.272151 9.365474 44 H 7.148555 8.296901 3.768023 4.598824 6.604875 45 H 7.950842 6.661173 7.482114 9.248868 11.196773 46 H 5.533423 4.945332 4.346097 5.923705 9.468915 47 H 9.689056 8.460603 8.859137 10.691145 13.301412 48 H 7.840536 7.199115 6.449844 8.003820 11.902907 41 42 43 44 45 41 H 0.000000 42 H 6.127865 0.000000 43 H 10.431221 7.513318 0.000000 44 H 5.502842 4.168891 9.341069 0.000000 45 H 11.600601 9.310733 2.267023 10.392982 0.000000 46 H 8.400493 8.022988 4.774096 7.655445 4.295418 47 H 13.147643 11.271535 4.702700 11.667840 2.461243 48 H 10.446534 10.256188 6.322301 9.330986 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484573 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617379 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6558588137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2278 86. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000809 -0.000003198 -0.000001999 2 9 0.000000513 -0.000002419 -0.000000133 3 9 -0.000000310 0.000001275 0.000000631 4 8 -0.000000327 0.000001430 0.000000700 5 7 0.000000035 -0.000001140 0.000003152 6 7 0.000000087 -0.000000188 -0.000001590 7 7 -0.000000239 0.000000300 0.000004001 8 7 -0.000000110 -0.000001294 0.000005355 9 7 -0.000000518 0.000002737 -0.000001109 10 6 -0.000000073 0.000000046 0.000000239 11 6 0.000000206 -0.000000477 -0.000001573 12 6 0.000000198 -0.000001421 0.000001453 13 6 -0.000000071 0.000000357 0.000000353 14 6 -0.000000032 0.000001046 -0.000002740 15 6 0.000000334 -0.000001054 -0.000001652 16 6 0.000000151 -0.000000868 0.000000125 17 6 -0.000000412 0.000001921 0.000000706 18 6 0.000000322 -0.000001163 -0.000001724 19 6 0.000000128 -0.000000608 0.000000268 20 6 -0.000000523 0.000002254 0.000000764 21 6 0.000000127 -0.000002000 0.000003884 22 6 0.000000650 -0.000002736 -0.000001856 23 6 -0.000000232 0.000000986 0.000000529 24 6 0.000000210 -0.000000300 -0.000001574 25 6 -0.000000314 0.000000059 0.000005186 26 6 0.000000360 -0.000001134 -0.000001974 27 6 -0.000000223 0.000001319 -0.000001063 28 6 0.000000183 -0.000000349 -0.000001877 29 6 -0.000000328 0.000002121 -0.000000962 30 6 -0.000000194 0.000001274 -0.000001365 31 6 -0.000000339 0.000002102 -0.000001211 32 1 0.000000411 -0.000001440 -0.000001906 33 1 0.000000195 -0.000001434 0.000001590 34 1 0.000000468 -0.000002581 0.000001043 35 1 -0.000000275 0.000001994 -0.000002389 36 1 -0.000000132 0.000001485 -0.000002690 37 1 0.000000107 0.000000659 -0.000004022 38 1 -0.000000424 0.000001535 0.000001873 39 1 -0.000000654 0.000002905 0.000000830 40 1 0.000000318 -0.000001599 0.000000071 41 1 -0.000000771 0.000003482 0.000001000 42 1 0.000000438 -0.000003139 0.000003436 43 1 0.000000890 -0.000003739 -0.000002073 44 1 -0.000000600 0.000001046 0.000006215 45 1 0.000000636 -0.000002365 -0.000002439 46 1 -0.000000361 0.000001934 -0.000000765 47 1 0.000000341 -0.000000969 -0.000002187 48 1 -0.000000654 0.000003348 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000024 Search for a local minimum. Step number 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 18 41 DE= -1.77D-11 DEPred=-3.40D-11 R= 5.22D-01 Trust test= 5.22D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00099 0.00266 0.00334 0.00457 0.00565 Eigenvalues --- 0.00775 0.00952 0.01294 0.01474 0.01506 Eigenvalues --- 0.01591 0.01820 0.01931 0.02092 0.02103 Eigenvalues --- 0.02148 0.02153 0.02183 0.02187 0.02195 Eigenvalues --- 0.02199 0.02208 0.02216 0.02238 0.02239 Eigenvalues --- 0.02268 0.02274 0.02282 0.02306 0.02481 Eigenvalues --- 0.02504 0.02562 0.02807 0.02833 0.04059 Eigenvalues --- 0.04891 0.05108 0.05347 0.05640 0.05700 Eigenvalues --- 0.05722 0.05821 0.06725 0.07070 0.07146 Eigenvalues --- 0.07811 0.08475 0.08696 0.09231 0.12426 Eigenvalues --- 0.14268 0.15009 0.15674 0.15957 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16028 0.16051 0.16088 0.16283 0.17252 Eigenvalues --- 0.17646 0.19576 0.20429 0.20802 0.22107 Eigenvalues --- 0.22473 0.22741 0.23257 0.23794 0.24100 Eigenvalues --- 0.24284 0.24547 0.24892 0.24967 0.25004 Eigenvalues --- 0.25382 0.25943 0.25994 0.27031 0.27802 Eigenvalues --- 0.28406 0.29003 0.29863 0.31013 0.31625 Eigenvalues --- 0.32632 0.33755 0.34020 0.34115 0.34561 Eigenvalues --- 0.34573 0.34643 0.34838 0.34949 0.35154 Eigenvalues --- 0.35476 0.35500 0.35552 0.35627 0.35659 Eigenvalues --- 0.35666 0.35752 0.35907 0.36151 0.36384 Eigenvalues --- 0.37259 0.40006 0.40915 0.41947 0.42527 Eigenvalues --- 0.42930 0.43405 0.44256 0.45985 0.46051 Eigenvalues --- 0.46661 0.46796 0.47311 0.47506 0.47669 Eigenvalues --- 0.48063 0.49322 0.49532 0.50334 0.52516 Eigenvalues --- 0.52920 0.53327 0.54986 0.56633 0.60495 Eigenvalues --- 0.63745 0.65889 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.62875426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65951 0.34049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 -0.00000 -0.00000 -0.00000 3.29672 R2 3.24140 -0.00000 -0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 0.00000 0.00000 0.00000 0.00000 2.55381 R4 2.53299 0.00000 -0.00000 0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 -0.00000 0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74180 -0.00000 -0.00000 0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 0.00000 0.00000 0.00000 2.53493 R10 2.44974 -0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 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3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D99 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02107 -0.00000 -0.00000 0.00000 -0.00000 0.02107 D103 0.00804 0.00000 -0.00000 0.00000 -0.00000 0.00804 D104 -3.12059 -0.00000 -0.00000 0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00352 -0.00000 0.00000 0.00000 0.00000 -0.00352 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12438 -0.00000 0.00000 -0.00000 0.00000 3.12438 D112 -0.01067 -0.00000 0.00000 -0.00000 0.00000 -0.01067 D113 0.00105 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13411 0.00000 0.00000 -0.00000 0.00000 3.13411 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 0.000017 0.000004 NO Predicted change in Energy=-9.512021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757954 -1.550508 2.613073 2 9 0 -3.555532 -0.924594 1.740334 3 9 0 -6.938705 -0.986785 -1.491433 4 8 0 -0.783471 0.307001 -1.221681 5 7 0 -2.204015 2.004670 0.784604 6 7 0 1.569261 -1.036862 0.238642 7 7 0 -1.994845 2.742658 -0.325162 8 7 0 -3.830011 3.466242 0.764822 9 7 0 8.696984 0.780067 -1.731290 10 6 0 -1.506693 -0.179414 -0.116589 11 6 0 -0.867537 -1.537752 0.291075 12 6 0 -1.387932 0.834106 1.047082 13 6 0 -2.976263 -0.397488 -0.489796 14 6 0 -0.783512 -2.491092 -0.903624 15 6 0 0.498786 -1.349393 0.899642 16 6 0 -3.934642 -0.764496 0.453097 17 6 0 -3.420256 -0.237407 -1.803051 18 6 0 2.669190 -0.932582 1.066589 19 6 0 -5.270051 -0.968632 0.152788 20 6 0 -4.752000 -0.433215 -2.158170 21 6 0 -3.306890 2.438535 1.412984 22 6 0 2.416324 -1.173620 2.389621 23 6 0 -5.651782 -0.795560 -1.169031 24 6 0 3.973985 -0.574158 0.479383 25 6 0 -2.993711 3.608032 -0.292515 26 6 0 5.158150 -0.666331 1.223089 27 6 0 4.034406 -0.132129 -0.848538 28 6 0 6.375426 -0.316886 0.660533 29 6 0 5.247232 0.218325 -1.422480 30 6 0 6.421099 0.127615 -0.666485 31 6 0 7.681772 0.489006 -1.256209 32 1 0 -1.519406 -1.969316 1.057784 33 1 0 -0.343633 1.144382 1.132060 34 1 0 -1.719070 0.407361 1.993691 35 1 0 -0.125270 -2.073256 -1.666051 36 1 0 -1.773600 -2.651027 -1.336484 37 1 0 -0.383513 -3.455302 -0.582998 38 1 0 -1.026645 1.241824 -1.341596 39 1 0 -2.695044 0.039599 -2.559098 40 1 0 -5.980303 -1.249253 0.920245 41 1 0 -5.093544 -0.309961 -3.178702 42 1 0 -3.674976 1.985458 2.323036 43 1 0 3.095635 -1.143294 3.228581 44 1 0 -3.115245 4.364815 -1.054094 45 1 0 5.135397 -1.024758 2.246396 46 1 0 3.117573 -0.064972 -1.422094 47 1 0 7.289609 -0.391414 1.238447 48 1 0 5.290915 0.562577 -2.449650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445177 0.000000 3 F 8.740898 4.679107 0.000000 4 O 4.531188 4.239655 6.295518 0.000000 5 N 4.975525 3.364610 6.045364 2.987507 0.000000 6 N 2.561244 5.341459 8.682232 3.077964 4.877151 7 N 5.885779 4.488959 6.301641 2.864192 1.349059 8 N 7.045085 4.506262 5.880825 4.817509 2.186423 9 N 9.345227 12.848431 15.737028 9.505921 11.254384 10 C 3.802575 2.863773 5.661166 1.407436 2.463459 11 C 2.834441 3.114744 6.351376 2.387177 3.818180 12 C 3.569809 2.876128 6.369520 2.406345 1.450898 13 C 4.990153 2.363657 4.129345 2.416670 2.826804 14 C 3.953222 4.138661 6.363557 2.816112 5.007975 15 C 1.744551 4.162296 7.820805 2.981248 4.309072 16 C 5.225301 1.351420 3.585387 3.725972 3.282262 17 C 6.219632 3.611939 3.610838 2.754452 3.633470 18 C 2.535008 6.261082 9.942738 4.323611 5.696937 19 C 6.536698 2.337054 2.342690 4.862695 4.317440 20 C 7.373784 4.107472 2.352160 4.144171 4.592976 21 C 5.820278 3.388158 5.775684 4.225226 1.341429 22 C 1.715275 6.012209 10.129860 5.047022 5.833108 23 C 7.480573 3.588220 1.340403 4.991880 4.852327 24 C 3.981048 7.642409 11.096899 5.128689 6.701581 25 C 7.009135 4.999282 6.173550 4.079867 2.086762 26 C 4.698463 8.732840 12.401823 6.498241 7.843978 27 C 4.972895 8.058376 11.025104 4.852218 6.793450 28 C 6.073733 10.007957 13.503548 7.428444 8.888860 29 C 6.290315 9.423285 12.245574 6.034697 7.973915 30 C 6.755946 10.316642 13.431559 7.228158 8.945479 31 C 8.189640 11.715567 14.696653 8.467270 10.207396 32 H 2.789389 2.388122 6.068992 3.304418 4.041767 33 H 3.266394 3.868715 7.410773 2.536683 2.078904 34 H 3.217535 2.282737 6.429177 3.350229 2.061179 35 H 4.400482 4.968861 6.901725 2.509247 5.191952 36 H 4.818599 3.952551 5.428814 3.121452 5.134177 37 H 3.891793 4.675902 7.063240 3.837031 5.915729 38 H 5.159585 4.537282 6.319936 0.973348 2.547324 39 H 6.418955 4.489457 4.494666 2.348254 3.909342 40 H 6.954173 2.580206 2.608374 5.832395 4.986658 41 H 8.326082 5.190392 2.590287 4.773604 5.423531 42 H 5.677855 2.970221 5.834066 4.872682 2.128583 43 H 2.451413 6.819144 11.090130 6.079116 6.630911 44 H 7.964975 5.998377 6.591641 4.683066 3.127529 45 H 4.424124 8.706226 12.639491 6.988143 8.073490 46 H 4.904812 7.434395 10.098676 3.923860 6.121457 47 H 6.774630 10.869832 14.500055 8.468449 9.801841 48 H 7.116461 9.900872 12.364558 6.202531 8.289391 6 7 8 9 10 6 N 0.000000 7 N 5.225466 0.000000 8 N 7.050315 2.253768 0.000000 9 N 7.614874 10.961030 13.052652 0.000000 10 C 3.212926 2.969899 4.411972 10.375109 0.000000 11 C 2.488297 4.469059 5.834436 10.047005 1.555568 12 C 3.591530 2.427750 3.601605 10.460774 1.547727 13 C 4.647710 3.294055 4.151067 11.797993 1.531821 14 C 2.992507 5.403155 6.895990 10.063067 2.546815 15 C 1.296346 4.946031 6.476650 8.869434 2.534467 16 C 5.514810 4.082723 4.243496 12.911824 2.561602 17 C 5.450038 3.618941 4.525360 12.160095 2.551322 18 C 1.380657 6.098982 7.853682 6.862624 4.405129 19 C 6.840191 4.972834 4.702808 14.201611 3.854646 20 C 6.787300 4.587809 4.959809 13.510346 3.842459 21 C 6.101992 2.198887 1.322857 12.519184 3.526182 22 C 2.315800 6.493512 7.948899 7.761797 4.760210 23 C 7.360926 5.157935 5.022110 14.445962 4.320768 24 C 2.460639 6.875717 8.792534 5.387738 5.527099 25 C 6.532831 1.321995 1.355530 12.113621 4.072705 26 C 3.739860 8.073638 9.903292 4.831539 6.815567 27 C 2.842085 6.700015 8.797742 4.832285 5.589433 28 C 4.878071 8.966261 10.884570 3.509096 7.921528 29 C 4.226380 7.747518 9.885827 3.508804 6.890504 30 C 5.071055 8.819471 10.875676 2.595988 7.952769 31 C 6.475001 9.979113 12.061079 1.158048 9.282962 32 H 3.328713 4.933689 5.913545 10.941329 2.140809 33 H 3.035652 2.721118 4.204845 9.490219 2.159692 34 H 3.997386 3.302536 3.914453 11.068359 2.200611 35 H 2.751982 5.337258 7.093679 9.272425 2.809946 36 H 4.032526 5.492136 6.787141 11.025489 2.769161 37 H 3.215163 6.409179 7.848740 10.085254 3.494354 38 H 3.798459 2.055006 4.152576 9.742384 1.936752 39 H 5.212525 3.575930 4.906982 11.446041 2.725068 40 H 7.583245 5.776700 5.184959 15.052293 4.715164 41 H 7.523270 5.202222 5.604249 13.909055 4.717953 42 H 6.401651 3.226320 2.155177 13.075011 3.916618 43 H 3.358701 7.324117 8.676548 7.724943 5.770671 44 H 7.265940 2.101912 2.150995 12.362758 4.910843 45 H 4.092499 8.464437 10.136206 5.635981 7.100398 46 H 2.469794 5.934885 8.094504 5.651506 4.806378 47 H 5.842824 9.923122 11.779294 3.488898 8.902583 48 H 4.861669 7.896107 10.097296 3.487786 7.225039 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902245 3.059835 0.000000 15 C 1.507538 2.889483 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840761 4.494084 17 C 3.548611 3.660839 1.395491 3.583362 4.888758 18 C 3.670979 4.425133 5.880459 4.269876 2.216361 19 C 4.441301 4.372697 2.449609 4.854165 5.829430 20 C 4.723119 4.816295 2.436799 4.643020 6.144945 21 C 4.797914 2.527939 3.431167 6.002943 5.393986 22 C 3.914107 4.506189 6.162258 4.777043 2.434725 23 C 5.056853 5.074189 2.788947 5.161911 6.512728 24 C 4.940071 5.572758 7.019720 5.312355 3.585333 25 C 5.598240 3.473862 4.010413 6.515961 6.180198 26 C 6.159296 6.718145 8.317147 6.569323 4.720261 27 C 5.225279 5.824838 7.024856 5.364707 4.127769 28 C 7.354422 7.857730 9.422518 7.643569 5.971444 29 C 6.588662 7.106569 8.299096 6.631744 5.513414 30 C 7.537545 8.025983 9.413680 7.669439 6.301437 31 C 8.921463 9.363961 10.722265 8.981444 7.721573 32 H 1.095000 2.806524 2.643498 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189770 2.642462 34 H 2.721668 1.089877 2.897589 4.203656 3.033482 35 H 2.160570 4.172309 3.509977 1.090488 2.737920 36 H 2.170087 4.239844 2.691044 1.092346 3.443580 37 H 2.162239 4.697344 4.010145 1.092017 2.722411 38 H 3.227534 2.450009 2.685874 3.766377 3.750266 39 H 3.735144 3.917183 2.133574 3.577561 4.908435 40 H 5.159405 5.044437 3.426073 5.645821 6.479895 41 H 5.604102 5.735652 3.423559 5.339446 6.999104 42 H 4.942023 2.860811 3.752153 6.229879 5.528794 43 H 4.948865 5.363899 7.158945 5.825757 3.494289 44 H 6.457707 4.456957 4.797632 7.243140 7.037790 45 H 6.334166 6.888218 8.583661 6.863399 4.839142 46 H 4.580953 5.215817 6.173701 4.623130 3.728034 47 H 8.291600 8.765741 10.410331 8.612340 6.866425 48 H 7.060417 7.543729 8.550379 6.972356 6.151251 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634397 6.767529 0.000000 19 C 1.383898 2.789577 7.991738 0.000000 20 C 2.756181 1.392118 8.106941 2.428080 0.000000 21 C 3.402185 4.185259 6.870076 4.129271 4.805042 22 C 6.652239 7.247114 1.368376 8.007859 8.521471 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910961 7.745818 1.475049 9.258211 9.116982 25 C 4.534346 4.153439 7.384632 5.130874 4.785804 26 C 9.125864 9.106621 2.508048 10.487341 10.473697 27 C 8.099375 7.516260 2.484402 9.395495 8.888573 28 C 10.321865 10.101037 3.778909 11.674747 11.479470 29 C 9.422873 8.687800 3.763821 10.700634 10.047406 30 C 10.454220 9.913491 4.266661 11.770980 11.286177 31 C 11.808220 11.139198 5.704584 13.109527 12.500508 32 H 2.765972 3.846702 4.315001 3.985941 4.811614 33 H 4.123124 4.470998 3.659941 5.449165 5.722597 34 H 2.942013 4.210108 4.681002 4.229864 5.209912 35 H 4.551369 3.774394 4.071543 5.567508 4.933411 36 H 3.381080 2.958838 5.335372 4.156146 3.803252 37 H 4.574325 4.589682 4.290017 5.532012 5.540564 38 H 3.962662 2.851392 4.917987 5.012563 4.165431 39 H 3.355069 1.083638 6.547194 3.873179 2.148339 40 H 2.153589 3.872211 8.656524 1.082680 3.413398 41 H 3.839221 2.167388 8.869621 3.400563 1.083203 42 H 3.335618 4.693677 7.095213 3.997611 5.204918 43 H 7.567800 8.282197 2.213699 8.914915 9.544981 44 H 5.408592 4.672731 8.125232 5.877534 5.188356 45 H 9.249285 9.498270 2.735438 10.614127 10.840237 46 H 7.330717 6.551188 2.673450 8.581905 7.912495 47 H 11.257876 11.134434 4.655177 12.619702 12.511558 48 H 9.762068 8.771691 4.633884 10.984138 10.096370 21 22 23 24 25 21 C 0.000000 22 C 6.837885 0.000000 23 C 4.756542 8.826170 0.000000 24 C 7.934675 2.536665 9.768402 0.000000 25 C 2.091538 7.702372 5.217782 8.163046 0.000000 26 C 9.018490 3.022540 11.072198 1.401372 9.328455 27 C 8.100458 3.766771 9.714171 1.400862 7.980752 28 C 10.094839 4.404342 12.174981 2.421967 10.202647 29 C 9.281281 4.948097 10.949005 2.422038 8.982209 30 C 10.212655 5.203001 12.118551 2.791750 10.044492 31 C 11.475013 6.616747 13.395573 4.229690 11.163465 32 H 4.769739 4.230473 4.838692 5.697224 5.924837 33 H 3.245711 3.817324 6.102036 4.692674 3.888688 34 H 2.642738 4.444969 5.188069 5.972217 4.134700 35 H 6.321346 4.870063 5.694021 4.863545 6.510883 36 H 5.984495 5.798452 4.302452 6.375381 6.461761 37 H 6.875128 4.677780 5.930625 5.330800 7.535794 38 H 3.770854 5.622312 5.056937 5.623171 3.250978 39 H 4.680457 7.217188 3.372251 7.354251 4.237961 40 H 4.581452 8.524561 2.163062 9.986889 5.829557 41 H 5.641803 9.388836 2.141545 9.781179 5.300004 42 H 1.081185 6.862080 4.882250 8.273892 3.152456 43 H 7.557659 1.079924 9.796796 2.941683 8.488425 44 H 3.135883 8.551708 5.751235 8.775089 1.080506 45 H 9.163034 2.726908 11.317284 2.162002 9.694907 46 H 7.455128 4.031131 8.803374 2.146701 7.219051 47 H 10.969269 5.068131 13.169620 3.406308 11.139393 48 H 9.610484 5.890347 11.100772 3.406715 9.086422 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805502 6.152573 8.075687 7.531592 8.391773 33 H 5.792805 4.971869 6.892271 6.216191 7.073202 34 H 7.003056 6.439861 8.235454 7.761141 8.568381 35 H 6.183938 4.662533 7.124386 5.845891 6.978389 36 H 7.651117 6.349478 8.708784 7.585028 8.678873 37 H 6.461450 5.534618 7.555083 6.775363 7.690709 38 H 6.962066 5.267362 7.824880 6.357328 7.560829 39 H 8.745052 6.945575 9.631538 8.025185 9.310951 40 H 11.157807 10.230883 12.393579 11.562858 12.578086 41 H 11.162437 9.422354 12.094504 10.502145 11.793630 42 H 9.287948 8.601025 10.443911 9.836535 10.692032 43 H 2.916069 4.304259 4.246746 5.302427 5.276880 44 H 9.947214 8.448803 10.720593 9.341312 10.442508 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394492 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156958 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.800999 0.000000 33 H 8.398837 3.329126 0.000000 34 H 9.947076 2.562105 1.782536 0.000000 35 H 8.226971 3.061649 4.269696 4.699720 0.000000 36 H 9.963448 2.502371 4.748014 4.521811 1.777477 37 H 9.003310 2.488086 4.909186 4.831480 1.774751 38 H 8.741313 4.038720 2.568068 3.507124 3.450726 39 H 10.467941 4.301127 4.513793 4.670724 3.444623 40 H 13.943126 4.520731 6.127512 4.696250 6.453628 41 H 12.943841 5.785822 6.577190 6.217337 5.484621 42 H 12.001086 4.678416 3.636437 2.534645 6.707189 43 H 6.618942 5.166554 4.632216 5.206809 5.932661 44 H 11.473374 6.864980 4.778314 5.186497 7.124830 45 H 4.587346 6.825789 5.997223 7.007035 6.639368 46 H 4.600687 5.592664 4.468354 5.940016 3.822139 47 H 2.674367 8.951042 7.786936 9.075501 8.139111 48 H 2.673183 8.068026 6.701886 8.301039 6.074266 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963869 4.801258 0.000000 39 H 3.095692 4.632761 2.389814 0.000000 40 H 4.975354 6.200842 5.988332 4.955794 0.000000 41 H 4.460536 6.230187 4.724686 2.501780 4.297672 42 H 6.205184 6.991468 4.582158 5.346201 4.212566 43 H 6.842698 5.654908 6.600644 8.272147 9.365484 44 H 7.148551 8.296898 3.768020 4.598815 6.604872 45 H 7.950850 6.661185 7.482102 9.248861 11.196779 46 H 5.533405 4.945303 4.346118 5.923701 9.468918 47 H 9.689059 8.460607 8.859129 10.691137 13.301417 48 H 7.840520 7.199088 6.449862 8.003813 11.902910 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.431220 7.513339 0.000000 44 H 5.502832 4.168891 9.341071 0.000000 45 H 11.600597 9.310743 2.267017 10.392970 0.000000 46 H 8.400484 8.023028 4.774100 7.655486 4.295418 47 H 13.147635 11.271555 4.702698 11.667838 2.461242 48 H 10.446522 10.256233 6.322306 9.331030 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484573 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617378 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6559561040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2759 1903. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2278 86. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000719 -0.000003193 -0.000001969 2 9 0.000000496 -0.000002405 -0.000000137 3 9 -0.000000262 0.000001291 0.000000651 4 8 -0.000000368 0.000001403 0.000000670 5 7 0.000000093 -0.000001184 0.000003009 6 7 0.000000244 -0.000000246 -0.000001512 7 7 -0.000000327 0.000000169 0.000003836 8 7 -0.000000009 -0.000001132 0.000005286 9 7 -0.000000367 0.000002806 -0.000001162 10 6 0.000000110 0.000000003 0.000000296 11 6 0.000000165 -0.000000438 -0.000001544 12 6 0.000000174 -0.000001391 0.000001452 13 6 -0.000000081 0.000000381 0.000000415 14 6 -0.000000039 0.000000998 -0.000002768 15 6 0.000000252 -0.000001096 -0.000001654 16 6 0.000000127 -0.000000923 0.000000263 17 6 -0.000000545 0.000001937 0.000000526 18 6 0.000000362 -0.000001090 -0.000001710 19 6 0.000000070 -0.000000591 0.000000175 20 6 -0.000000513 0.000002252 0.000000815 21 6 0.000000134 -0.000001949 0.000003979 22 6 0.000000736 -0.000002745 -0.000002006 23 6 -0.000000224 0.000000982 0.000000509 24 6 0.000000093 -0.000000330 -0.000001597 25 6 -0.000000387 0.000000062 0.000005369 26 6 0.000000353 -0.000001150 -0.000002011 27 6 -0.000000197 0.000001331 -0.000001052 28 6 0.000000236 -0.000000342 -0.000001968 29 6 -0.000000294 0.000002135 -0.000000855 30 6 -0.000000034 0.000001330 -0.000001414 31 6 -0.000000710 0.000001972 -0.000001069 32 1 0.000000418 -0.000001433 -0.000001952 33 1 0.000000170 -0.000001411 0.000001592 34 1 0.000000455 -0.000002613 0.000001040 35 1 -0.000000254 0.000002016 -0.000002396 36 1 -0.000000139 0.000001474 -0.000002686 37 1 0.000000119 0.000000673 -0.000004018 38 1 -0.000000417 0.000001560 0.000001891 39 1 -0.000000613 0.000002890 0.000000839 40 1 0.000000339 -0.000001590 0.000000085 41 1 -0.000000766 0.000003473 0.000001015 42 1 0.000000426 -0.000003140 0.000003491 43 1 0.000000906 -0.000003718 -0.000002064 44 1 -0.000000583 0.000001011 0.000006223 45 1 0.000000637 -0.000002407 -0.000002435 46 1 -0.000000345 0.000001978 -0.000000736 47 1 0.000000314 -0.000001011 -0.000002209 48 1 -0.000000674 0.000003395 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000053 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 18 42 DE= -2.50D-11 DEPred=-9.51D-12 R= 2.63D+00 Trust test= 2.63D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00134 0.00251 0.00378 0.00486 0.00562 Eigenvalues --- 0.00789 0.00950 0.01260 0.01468 0.01507 Eigenvalues --- 0.01587 0.01821 0.01920 0.02092 0.02103 Eigenvalues --- 0.02148 0.02154 0.02183 0.02188 0.02194 Eigenvalues --- 0.02199 0.02208 0.02216 0.02237 0.02238 Eigenvalues --- 0.02268 0.02273 0.02282 0.02306 0.02472 Eigenvalues --- 0.02503 0.02550 0.02809 0.02832 0.04060 Eigenvalues --- 0.04887 0.05080 0.05344 0.05639 0.05691 Eigenvalues --- 0.05721 0.05827 0.06704 0.06957 0.07021 Eigenvalues --- 0.07788 0.08445 0.08659 0.09228 0.12361 Eigenvalues --- 0.14169 0.14962 0.15640 0.15953 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16029 0.16050 0.16088 0.16271 0.17242 Eigenvalues --- 0.17590 0.19525 0.20495 0.20785 0.22105 Eigenvalues --- 0.22474 0.22744 0.23224 0.23787 0.24082 Eigenvalues --- 0.24267 0.24505 0.24869 0.24954 0.25003 Eigenvalues --- 0.25370 0.25955 0.25991 0.26986 0.27804 Eigenvalues --- 0.28358 0.28968 0.29846 0.30995 0.31610 Eigenvalues --- 0.32626 0.33723 0.33995 0.34112 0.34560 Eigenvalues --- 0.34572 0.34640 0.34832 0.34945 0.35121 Eigenvalues --- 0.35475 0.35501 0.35539 0.35619 0.35658 Eigenvalues --- 0.35667 0.35742 0.35908 0.36153 0.36381 Eigenvalues --- 0.37211 0.39940 0.40758 0.41941 0.42476 Eigenvalues --- 0.42916 0.43378 0.44272 0.45916 0.46050 Eigenvalues --- 0.46573 0.46758 0.47297 0.47498 0.47659 Eigenvalues --- 0.48060 0.49172 0.49500 0.50192 0.52493 Eigenvalues --- 0.52917 0.53277 0.54985 0.56610 0.60408 Eigenvalues --- 0.63553 0.65886 1.29831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.04860367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30843 0.69157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 0.00000 -0.00000 0.00000 3.29672 R2 3.24140 0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55381 -0.00000 -0.00000 0.00000 -0.00000 2.55381 R4 2.53299 -0.00000 0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 0.00000 -0.00000 0.00000 2.65967 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74180 0.00000 0.00000 -0.00000 0.00000 2.74180 R9 2.53493 0.00000 -0.00000 0.00000 -0.00000 2.53493 R10 2.44974 0.00000 0.00000 0.00000 0.00000 2.44974 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49984 0.00000 0.00000 -0.00000 0.00000 2.49984 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61800 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R41 2.64725 -0.00000 -0.00000 0.00000 -0.00000 2.64725 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04759 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71731 -0.00000 -0.00000 -0.00000 -0.00000 2.71731 A1 1.56115 0.00000 -0.00000 0.00000 0.00000 1.56115 A2 1.87578 0.00000 -0.00000 0.00000 -0.00000 1.87578 A3 2.09781 -0.00000 0.00000 -0.00000 0.00000 2.09781 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26352 0.00000 0.00000 -0.00000 0.00000 2.26352 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92930 0.00000 -0.00000 0.00000 0.00000 1.92930 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94882 0.00000 0.00000 0.00000 0.00000 1.94882 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92104 0.00000 0.00000 -0.00000 -0.00000 1.92104 A19 1.91102 0.00000 -0.00000 -0.00000 -0.00000 1.91102 A20 1.88193 -0.00000 -0.00000 0.00000 -0.00000 1.88193 A21 1.92745 0.00000 0.00000 -0.00000 0.00000 1.92745 A22 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87772 0.00000 -0.00000 0.00000 0.00000 1.87772 A24 1.89414 -0.00000 -0.00000 -0.00000 -0.00000 1.89414 A25 1.95336 0.00000 -0.00000 0.00000 -0.00000 1.95336 A26 1.91134 0.00000 -0.00000 0.00000 -0.00000 1.91134 A27 2.13222 0.00000 0.00000 -0.00000 0.00000 2.13222 A28 2.11552 -0.00000 -0.00000 0.00000 -0.00000 2.11552 A29 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91790 -0.00000 -0.00000 0.00000 -0.00000 1.91790 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91862 -0.00000 -0.00000 -0.00000 -0.00000 1.91862 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11381 -0.00000 -0.00000 0.00000 -0.00000 2.11381 A38 2.18059 0.00000 0.00000 -0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 A44 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A45 2.00345 0.00000 0.00000 -0.00000 0.00000 2.00345 A46 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A47 2.20330 -0.00000 -0.00000 -0.00000 -0.00000 2.20330 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 0.00000 -0.00000 2.11465 A50 2.12640 0.00000 0.00000 -0.00000 0.00000 2.12640 A51 2.06686 0.00000 -0.00000 0.00000 0.00000 2.06686 A52 2.12464 -0.00000 0.00000 -0.00000 0.00000 2.12464 A53 2.09168 -0.00000 -0.00000 0.00000 -0.00000 2.09168 A54 1.92503 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.546167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757952 -1.550517 2.613070 2 9 0 -3.555529 -0.924588 1.740337 3 9 0 -6.938710 -0.986783 -1.491421 4 8 0 -0.783474 0.306992 -1.221689 5 7 0 -2.204008 2.004670 0.784594 6 7 0 1.569259 -1.036866 0.238641 7 7 0 -1.994842 2.742652 -0.325177 8 7 0 -3.829993 3.466253 0.764819 9 7 0 8.696980 0.780086 -1.731279 10 6 0 -1.506693 -0.179419 -0.116594 11 6 0 -0.867539 -1.537757 0.291072 12 6 0 -1.387927 0.834105 1.047074 13 6 0 -2.976265 -0.397491 -0.489796 14 6 0 -0.783514 -2.491098 -0.903625 15 6 0 0.498784 -1.349399 0.899640 16 6 0 -3.934642 -0.764493 0.453101 17 6 0 -3.420261 -0.237414 -1.803051 18 6 0 2.669187 -0.932586 1.066589 19 6 0 -5.270052 -0.968628 0.152796 20 6 0 -4.752006 -0.433221 -2.158166 21 6 0 -3.306874 2.438545 1.412982 22 6 0 2.416322 -1.173627 2.389620 23 6 0 -5.651786 -0.795560 -1.169023 24 6 0 3.973982 -0.574158 0.479385 25 6 0 -2.993702 3.608032 -0.292525 26 6 0 5.158149 -0.666345 1.223087 27 6 0 4.034402 -0.132111 -0.848530 28 6 0 6.375424 -0.316894 0.660533 29 6 0 5.247227 0.218348 -1.422470 30 6 0 6.421096 0.127625 -0.666479 31 6 0 7.681768 0.489022 -1.256200 32 1 0 -1.519409 -1.969319 1.057782 33 1 0 -0.343627 1.144379 1.132048 34 1 0 -1.719063 0.407363 1.993685 35 1 0 -0.125271 -2.073265 -1.666051 36 1 0 -1.773602 -2.651032 -1.336486 37 1 0 -0.383517 -3.455308 -0.582998 38 1 0 -1.026646 1.241815 -1.341606 39 1 0 -2.695050 0.039587 -2.559100 40 1 0 -5.980303 -1.249244 0.920256 41 1 0 -5.093552 -0.309970 -3.178697 42 1 0 -3.674955 1.985475 2.323040 43 1 0 3.095632 -1.143300 3.228580 44 1 0 -3.115237 4.364812 -1.054108 45 1 0 5.135397 -1.024787 2.246389 46 1 0 3.117568 -0.064944 -1.422083 47 1 0 7.289608 -0.391432 1.238444 48 1 0 5.290909 0.562614 -2.449635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445173 0.000000 3 F 8.740895 4.679107 0.000000 4 O 4.531193 4.239655 6.295518 0.000000 5 N 4.975528 3.364610 6.045365 2.987507 0.000000 6 N 2.561244 5.341456 8.682233 3.077965 4.877145 7 N 5.885785 4.488957 6.301638 2.864190 1.349059 8 N 7.045087 4.506267 5.880839 4.817512 2.186423 9 N 9.345226 12.848424 15.737032 9.505919 11.254366 10 C 3.802577 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114745 6.351376 2.387177 3.818180 12 C 3.569812 2.876128 6.369520 2.406345 1.450898 13 C 4.990152 2.363657 4.129345 2.416670 2.826805 14 C 3.953221 4.138666 6.363560 2.816110 5.007975 15 C 1.744551 4.162294 7.820804 2.981250 4.309071 16 C 5.225298 1.351420 3.585387 3.725972 3.282263 17 C 6.219632 3.611939 3.610838 2.754452 3.633471 18 C 2.535008 6.261077 9.942738 4.323614 5.696931 19 C 6.536695 2.337054 2.342690 4.862695 4.317441 20 C 7.373783 4.107472 2.352160 4.144171 4.592977 21 C 5.820278 3.388164 5.775696 4.225229 1.341429 22 C 1.715275 6.012203 10.129858 5.047027 5.833106 23 C 7.480570 3.588220 1.340403 4.991880 4.852328 24 C 3.981048 7.642404 11.096900 5.128690 6.701572 25 C 7.009139 4.999283 6.173554 4.079868 2.086762 26 C 4.698463 8.732835 12.401824 6.498245 7.843975 27 C 4.972895 8.058369 11.025106 4.852215 6.793430 28 C 6.073733 10.007952 13.503549 7.428446 8.888853 29 C 6.290315 9.423278 12.245577 6.034693 7.973894 30 C 6.755946 10.316635 13.431562 7.228157 8.945464 31 C 8.189640 11.715560 14.696656 8.467269 10.207379 32 H 2.789389 2.388123 6.068990 3.304418 4.041769 33 H 3.266400 3.868714 7.410773 2.536683 2.078904 34 H 3.217536 2.282736 6.429177 3.350229 2.061179 35 H 4.400481 4.968865 6.901731 2.509245 5.191952 36 H 4.818598 3.952558 5.428819 3.121448 5.134178 37 H 3.891790 4.675905 7.063243 3.837029 5.915729 38 H 5.159591 4.537282 6.319937 0.973349 2.547324 39 H 6.418956 4.489457 4.494666 2.348254 3.909343 40 H 6.954168 2.580206 2.608374 5.832395 4.986658 41 H 8.326081 5.190392 2.590287 4.773605 5.423533 42 H 5.677854 2.970231 5.834083 4.872686 2.128583 43 H 2.451413 6.819138 11.090127 6.079120 6.630910 44 H 7.964980 5.998378 6.591643 4.683067 3.127529 45 H 4.424124 8.706223 12.639491 6.988149 8.073494 46 H 4.904812 7.434387 10.098679 3.923852 6.121429 47 H 6.774630 10.869827 14.500057 8.468453 9.801838 48 H 7.116460 9.900863 12.364562 6.202525 8.289363 6 7 8 9 10 6 N 0.000000 7 N 5.225463 0.000000 8 N 7.050310 2.253768 0.000000 9 N 7.614874 10.961015 13.052627 0.000000 10 C 3.212925 2.969898 4.411976 10.375105 0.000000 11 C 2.488298 4.469057 5.834440 10.047005 1.555568 12 C 3.591524 2.427750 3.601605 10.460760 1.547727 13 C 4.647710 3.294053 4.151075 11.797992 1.531822 14 C 2.992509 5.403152 6.895997 10.063073 2.546815 15 C 1.296346 4.946031 6.476650 8.869434 2.534467 16 C 5.514808 4.082720 4.243505 12.911821 2.561602 17 C 5.450040 3.618939 4.525371 12.160098 2.551322 18 C 1.380657 6.098980 7.853674 6.862623 4.405128 19 C 6.840191 4.972831 4.702819 14.201610 3.854646 20 C 6.787301 4.587806 4.959823 13.510350 3.842459 21 C 6.101986 2.198887 1.322857 12.519160 3.526186 22 C 2.315800 6.493514 7.948894 7.761796 4.760210 23 C 7.360927 5.157932 5.022124 14.445965 4.320768 24 C 2.460640 6.875711 8.792521 5.387738 5.527097 25 C 6.532827 1.321995 1.355530 12.113601 4.072706 26 C 3.739859 8.073639 9.903286 4.831539 6.815567 27 C 2.842086 6.699996 8.797718 4.832285 5.589428 28 C 4.878071 8.966259 10.884559 3.509095 7.921527 29 C 4.226381 7.747498 9.885801 3.508804 6.890498 30 C 5.071055 8.819460 10.875656 2.595988 7.952766 31 C 6.475001 9.979100 12.061056 1.158048 9.282958 32 H 3.328713 4.933688 5.913550 10.941330 2.140809 33 H 3.035645 2.721119 4.204843 9.490202 2.159691 34 H 3.997379 3.302536 3.914453 11.068344 2.200611 35 H 2.751983 5.337255 7.093685 9.272431 2.809947 36 H 4.032528 5.492132 6.787150 11.025494 2.769160 37 H 3.215166 6.409177 7.848746 10.085264 3.494354 38 H 3.798459 2.055004 4.152579 9.742378 1.936752 39 H 5.212527 3.575928 4.906992 11.446046 2.725068 40 H 7.583244 5.776697 5.184969 15.052290 4.715164 41 H 7.523273 5.202219 5.604263 13.909062 4.717953 42 H 6.401644 3.226320 2.155177 13.074985 3.916623 43 H 3.358701 7.324120 8.676542 7.724941 5.770671 44 H 7.265937 2.101911 2.150995 12.362738 4.910844 45 H 4.092497 8.464446 10.136208 5.635981 7.100400 46 H 2.469797 5.934857 8.094473 5.651506 4.806370 47 H 5.842823 9.923125 11.779287 3.488898 8.902583 48 H 4.861671 7.896078 10.097262 3.487786 7.225032 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902245 3.059837 0.000000 15 C 1.507538 2.889481 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840765 4.494083 17 C 3.548610 3.660839 1.395491 3.583363 4.888759 18 C 3.670979 4.425127 5.880458 4.269877 2.216361 19 C 4.441301 4.372697 2.449609 4.854170 5.829428 20 C 4.723119 4.816296 2.436799 4.643022 6.144945 21 C 4.797918 2.527939 3.431175 6.002949 5.393985 22 C 3.914107 4.506187 6.162257 4.777043 2.434725 23 C 5.056853 5.074189 2.788947 5.161914 6.512728 24 C 4.940071 5.572750 7.019719 5.312358 3.585333 25 C 5.598242 3.473862 4.010416 6.515962 6.180198 26 C 6.159295 6.718142 8.317147 6.569322 4.720261 27 C 5.225281 5.824821 7.024854 5.364716 4.127770 28 C 7.354422 7.857724 9.422518 7.643570 5.971444 29 C 6.588664 7.106551 8.299094 6.631753 5.513414 30 C 7.537546 8.025971 9.413679 7.669443 6.301437 31 C 8.921464 9.363947 10.722263 8.981449 7.721573 32 H 1.095000 2.806526 2.643496 2.158914 2.117171 33 H 2.859296 1.092727 3.455216 4.189768 2.642460 34 H 2.721668 1.089877 2.897589 4.203657 3.033479 35 H 2.160570 4.172308 3.509981 1.090488 2.737919 36 H 2.170087 4.239844 2.691046 1.092346 3.443581 37 H 2.162239 4.697344 4.010146 1.092017 2.722412 38 H 3.227534 2.450009 2.685874 3.766375 3.750268 39 H 3.735143 3.917183 2.133574 3.577560 4.908436 40 H 5.159406 5.044437 3.426073 5.645826 6.479893 41 H 5.604101 5.735653 3.423559 5.339447 6.999105 42 H 4.942028 2.860811 3.752165 6.229888 5.528793 43 H 4.948865 5.363897 7.158944 5.825758 3.494289 44 H 6.457708 4.456957 4.797634 7.243141 7.037790 45 H 6.334164 6.888220 8.583662 6.863393 4.839141 46 H 4.580955 5.215794 6.173697 4.623144 3.728036 47 H 8.291599 8.765739 10.410331 8.612338 6.866424 48 H 7.060419 7.543708 8.550376 6.972369 6.151252 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634394 6.767531 0.000000 19 C 1.383898 2.789576 7.991736 0.000000 20 C 2.756182 1.392118 8.106942 2.428080 0.000000 21 C 3.402193 4.185269 6.870067 4.129281 4.805053 22 C 6.652236 7.247115 1.368376 8.007856 8.521472 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910958 7.745820 1.475049 9.258209 9.116984 25 C 4.534348 4.153444 7.384628 5.130877 4.785809 26 C 9.125862 9.106624 2.508048 10.487339 10.473699 27 C 8.099372 7.516262 2.484402 9.395493 8.888576 28 C 10.321863 10.101040 3.778909 11.674745 11.479473 29 C 9.422869 8.687802 3.763821 10.700633 10.047410 30 C 10.454217 9.913493 4.266660 11.770978 11.286181 31 C 11.808217 11.139200 5.704584 13.109525 12.500512 32 H 2.765971 3.846699 4.315001 3.985939 4.811611 33 H 4.123124 4.470998 3.659934 5.449165 5.722598 34 H 2.942012 4.210108 4.680995 4.229864 5.209912 35 H 4.551374 3.774398 4.071543 5.567514 4.933417 36 H 3.381086 2.958838 5.335372 4.156153 3.803253 37 H 4.574328 4.589682 4.290020 5.532015 5.540565 38 H 3.962662 2.851393 4.917988 5.012563 4.165432 39 H 3.355069 1.083638 6.547197 3.873179 2.148339 40 H 2.153588 3.872211 8.656521 1.082680 3.413398 41 H 3.839221 2.167388 8.869624 3.400563 1.083203 42 H 3.335631 4.693690 7.095202 3.997627 5.204933 43 H 7.567796 8.282197 2.213698 8.914911 9.544981 44 H 5.408593 4.672734 8.125229 5.877536 5.188360 45 H 9.249283 9.498273 2.735437 10.614125 10.840239 46 H 7.330713 6.551189 2.673450 8.581903 7.912498 47 H 11.257874 11.134438 4.655177 12.619701 12.511561 48 H 9.762064 8.771693 4.633884 10.984136 10.096374 21 22 23 24 25 21 C 0.000000 22 C 6.837879 0.000000 23 C 4.756553 8.826168 0.000000 24 C 7.934661 2.536665 9.768402 0.000000 25 C 2.091538 7.702372 5.217786 8.163038 0.000000 26 C 9.018482 3.022540 11.072199 1.401372 9.328454 27 C 8.100435 3.766770 9.714172 1.400862 7.980731 28 C 10.094827 4.404342 12.174982 2.421967 10.202642 29 C 9.281256 4.948095 10.949006 2.422038 8.982185 30 C 10.212635 5.203000 12.118552 2.791750 10.044476 31 C 11.474991 6.616746 13.395575 4.229690 11.163447 32 H 4.769745 4.230473 4.838689 5.697224 5.924840 33 H 3.245708 3.817323 6.102036 4.692663 3.888688 34 H 2.642737 4.444964 5.188069 5.972207 4.134700 35 H 6.321351 4.870063 5.694027 4.863547 6.510884 36 H 5.984504 5.798453 4.302457 6.375383 6.461763 37 H 6.875133 4.677780 5.930628 5.330805 7.535796 38 H 3.770857 5.622316 5.056937 5.623170 3.250979 39 H 4.680466 7.217191 3.372251 7.354255 4.237966 40 H 4.581462 8.524556 2.163062 9.986886 5.829559 41 H 5.641815 9.388838 2.141545 9.781183 5.300010 42 H 1.081185 6.862071 4.882266 8.273876 3.152456 43 H 7.557652 1.079924 9.796794 2.941683 8.488424 44 H 3.135883 8.551709 5.751237 8.775082 1.080506 45 H 9.163033 2.726910 11.317283 2.162002 9.694913 46 H 7.455099 4.031130 8.803375 2.146701 7.219022 47 H 10.969260 5.068131 13.169621 3.406308 11.139392 48 H 9.610453 5.890346 11.100774 3.406714 9.086390 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805501 6.152575 8.075686 7.531593 8.391774 33 H 5.792801 4.971847 6.892264 6.216168 7.073187 34 H 7.003051 6.439844 8.235446 7.761124 8.568367 35 H 6.183936 4.662542 7.124385 5.845901 6.978394 36 H 7.651115 6.349486 8.708784 7.585036 8.678878 37 H 6.461449 5.534633 7.555085 6.775378 7.690718 38 H 6.962069 5.267353 7.824882 6.357319 7.560825 39 H 8.745056 6.945578 9.631543 8.025189 9.310955 40 H 11.157803 10.230880 12.393576 11.562855 12.578084 41 H 11.162440 9.422360 12.094509 10.502151 11.793636 42 H 9.287937 8.601001 10.443896 9.836509 10.692010 43 H 2.916070 4.304256 4.246746 5.302425 5.276878 44 H 9.947214 8.448783 10.720589 9.341289 10.442494 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394492 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156958 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398820 3.329128 0.000000 34 H 9.947062 2.562108 1.782536 0.000000 35 H 8.226976 3.061649 4.269692 4.699719 0.000000 36 H 9.963453 2.502371 4.748013 4.521813 1.777477 37 H 9.003320 2.488085 4.909185 4.831481 1.774751 38 H 8.741308 4.038721 2.568068 3.507124 3.450724 39 H 10.467946 4.301124 4.513793 4.670724 3.444626 40 H 13.943123 4.520729 6.127511 4.696249 6.453634 41 H 12.943847 5.785818 6.577191 6.217337 5.484626 42 H 12.001061 4.678425 3.636433 2.534645 6.707196 43 H 6.618940 5.166554 4.632216 5.206804 5.932661 44 H 11.473357 6.864981 4.778315 5.186497 7.124831 45 H 4.587346 6.825787 5.997228 7.007035 6.639361 46 H 4.600687 5.592667 4.468324 5.939995 3.822155 47 H 2.674367 8.951042 7.786932 9.075496 8.139108 48 H 2.673183 8.068029 6.701858 8.301018 6.074279 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963865 4.801257 0.000000 39 H 3.095688 4.632759 2.389815 0.000000 40 H 4.975362 6.200846 5.988331 4.955794 0.000000 41 H 4.460536 6.230187 4.724687 2.501780 4.297672 42 H 6.205197 6.991476 4.582161 5.346212 4.212581 43 H 6.842698 5.654908 6.600648 8.272150 9.365478 44 H 7.148552 8.296899 3.768021 4.598819 6.604873 45 H 7.950844 6.661177 7.482109 9.248865 11.196775 46 H 5.533418 4.945324 4.346102 5.923703 9.468915 47 H 9.689057 8.460605 8.859133 10.691142 13.301414 48 H 7.840532 7.199108 6.449848 8.003817 11.902907 41 42 43 44 45 41 H 0.000000 42 H 6.127854 0.000000 43 H 10.431221 7.513327 0.000000 44 H 5.502836 4.168891 9.341071 0.000000 45 H 11.600600 9.310738 2.267021 10.392979 0.000000 46 H 8.400489 8.023000 4.774097 7.655456 4.295418 47 H 13.147640 11.271543 4.702699 11.667839 2.461243 48 H 10.446529 10.256202 6.322303 9.330997 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484573 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617379 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6559376002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3489 816. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000780 -0.000003110 -0.000001972 2 9 0.000000490 -0.000002419 -0.000000142 3 9 -0.000000331 0.000001274 0.000000620 4 8 -0.000000327 0.000001404 0.000000681 5 7 -0.000000008 -0.000001138 0.000003175 6 7 0.000000086 -0.000000194 -0.000001571 7 7 -0.000000266 0.000000225 0.000004006 8 7 -0.000000123 -0.000001311 0.000005285 9 7 -0.000000514 0.000002732 -0.000001110 10 6 -0.000000056 -0.000000005 0.000000274 11 6 0.000000167 -0.000000438 -0.000001555 12 6 0.000000208 -0.000001399 0.000001471 13 6 -0.000000146 0.000000338 0.000000348 14 6 -0.000000043 0.000001023 -0.000002746 15 6 0.000000371 -0.000001102 -0.000001694 16 6 0.000000229 -0.000000850 0.000000095 17 6 -0.000000387 0.000001926 0.000000748 18 6 0.000000285 -0.000001116 -0.000001680 19 6 0.000000120 -0.000000614 0.000000258 20 6 -0.000000491 0.000002269 0.000000739 21 6 0.000000238 -0.000002016 0.000003872 22 6 0.000000674 -0.000002804 -0.000001889 23 6 -0.000000235 0.000000971 0.000000584 24 6 0.000000187 -0.000000298 -0.000001591 25 6 -0.000000343 0.000000173 0.000005256 26 6 0.000000407 -0.000001113 -0.000001976 27 6 -0.000000205 0.000001325 -0.000001118 28 6 0.000000174 -0.000000335 -0.000001897 29 6 -0.000000348 0.000002099 -0.000000926 30 6 -0.000000183 0.000001268 -0.000001332 31 6 -0.000000338 0.000002107 -0.000001220 32 1 0.000000424 -0.000001424 -0.000001929 33 1 0.000000197 -0.000001435 0.000001599 34 1 0.000000473 -0.000002585 0.000001014 35 1 -0.000000263 0.000002003 -0.000002397 36 1 -0.000000129 0.000001476 -0.000002690 37 1 0.000000114 0.000000658 -0.000004025 38 1 -0.000000430 0.000001539 0.000001876 39 1 -0.000000652 0.000002909 0.000000828 40 1 0.000000320 -0.000001603 0.000000074 41 1 -0.000000782 0.000003483 0.000000987 42 1 0.000000426 -0.000003136 0.000003427 43 1 0.000000894 -0.000003740 -0.000002075 44 1 -0.000000595 0.000001039 0.000006219 45 1 0.000000629 -0.000002379 -0.000002426 46 1 -0.000000361 0.000001946 -0.000000750 47 1 0.000000329 -0.000000986 -0.000002194 48 1 -0.000000663 0.000003361 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000024 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 18 43 DE= 3.50D-11 DEPred=-1.55D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00104 0.00268 0.00314 0.00457 0.00568 Eigenvalues --- 0.00791 0.00955 0.01305 0.01476 0.01504 Eigenvalues --- 0.01588 0.01820 0.01932 0.02092 0.02103 Eigenvalues --- 0.02148 0.02153 0.02183 0.02188 0.02196 Eigenvalues --- 0.02199 0.02208 0.02216 0.02237 0.02238 Eigenvalues --- 0.02268 0.02274 0.02283 0.02306 0.02486 Eigenvalues --- 0.02506 0.02556 0.02810 0.02834 0.04058 Eigenvalues --- 0.04893 0.05123 0.05347 0.05639 0.05695 Eigenvalues --- 0.05721 0.05826 0.06721 0.07056 0.07193 Eigenvalues --- 0.07814 0.08476 0.08699 0.09229 0.12446 Eigenvalues --- 0.14258 0.15004 0.15625 0.15960 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16030 0.16052 0.16090 0.16281 0.17252 Eigenvalues --- 0.17651 0.19673 0.20427 0.20746 0.22107 Eigenvalues --- 0.22468 0.22743 0.23242 0.23781 0.24105 Eigenvalues --- 0.24282 0.24523 0.24880 0.24951 0.25003 Eigenvalues --- 0.25375 0.25958 0.26023 0.27010 0.27810 Eigenvalues --- 0.28449 0.28986 0.29857 0.31000 0.31643 Eigenvalues --- 0.32615 0.33736 0.34025 0.34109 0.34560 Eigenvalues --- 0.34572 0.34640 0.34842 0.34951 0.35155 Eigenvalues --- 0.35475 0.35500 0.35549 0.35626 0.35655 Eigenvalues --- 0.35674 0.35754 0.35907 0.36157 0.36389 Eigenvalues --- 0.37259 0.40046 0.40876 0.41946 0.42542 Eigenvalues --- 0.42927 0.43403 0.44254 0.46038 0.46075 Eigenvalues --- 0.46634 0.46812 0.47347 0.47513 0.47678 Eigenvalues --- 0.48059 0.49321 0.49544 0.50341 0.52475 Eigenvalues --- 0.52911 0.53345 0.55023 0.56613 0.60500 Eigenvalues --- 0.63650 0.65928 1.29904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.34716030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75454 0.24546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 -0.00000 0.00000 -0.00000 3.29672 R2 3.24140 -0.00000 -0.00000 0.00000 -0.00000 3.24140 R3 2.55381 -0.00000 0.00000 0.00000 0.00000 2.55381 R4 2.53299 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 -0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 0.00000 -0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 0.00000 -0.00000 0.00000 2.53493 R10 2.44974 -0.00000 -0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49984 -0.00000 -0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64821 0.00000 -0.00000 0.00000 0.00000 2.64821 R41 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71731 -0.00000 0.00000 -0.00000 -0.00000 2.71731 A1 1.56115 0.00000 -0.00000 0.00000 0.00000 1.56115 A2 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A3 2.09781 0.00000 -0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26352 -0.00000 -0.00000 -0.00000 -0.00000 2.26352 A6 1.95013 0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92930 -0.00000 -0.00000 -0.00000 -0.00000 1.92930 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94882 -0.00000 -0.00000 0.00000 -0.00000 1.94882 A17 1.85776 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.721268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757953 -1.550509 2.613073 2 9 0 -3.555531 -0.924592 1.740336 3 9 0 -6.938707 -0.986786 -1.491428 4 8 0 -0.783472 0.306997 -1.221684 5 7 0 -2.204013 2.004670 0.784599 6 7 0 1.569260 -1.036863 0.238643 7 7 0 -1.994844 2.742656 -0.325169 8 7 0 -3.830005 3.466247 0.764818 9 7 0 8.696983 0.780073 -1.731286 10 6 0 -1.506693 -0.179416 -0.116590 11 6 0 -0.867537 -1.537754 0.291075 12 6 0 -1.387930 0.834106 1.047079 13 6 0 -2.976264 -0.397489 -0.489796 14 6 0 -0.783513 -2.491095 -0.903622 15 6 0 0.498785 -1.349394 0.899643 16 6 0 -3.934642 -0.764496 0.453099 17 6 0 -3.420258 -0.237410 -1.803051 18 6 0 2.669189 -0.932583 1.066590 19 6 0 -5.270051 -0.968632 0.152791 20 6 0 -4.752002 -0.433219 -2.158168 21 6 0 -3.306885 2.438540 1.412981 22 6 0 2.416324 -1.173621 2.389621 23 6 0 -5.651784 -0.795562 -1.169028 24 6 0 3.973984 -0.574158 0.479384 25 6 0 -2.993708 3.608033 -0.292521 26 6 0 5.158151 -0.666343 1.223086 27 6 0 4.034404 -0.132115 -0.848532 28 6 0 6.375427 -0.316897 0.660530 29 6 0 5.247229 0.218341 -1.422473 30 6 0 6.421098 0.127618 -0.666483 31 6 0 7.681770 0.489011 -1.256205 32 1 0 -1.519407 -1.969317 1.057784 33 1 0 -0.343632 1.144382 1.132055 34 1 0 -1.719068 0.407363 1.993688 35 1 0 -0.125270 -2.073260 -1.666049 36 1 0 -1.773600 -2.651030 -1.336483 37 1 0 -0.383514 -3.455304 -0.582995 38 1 0 -1.026646 1.241820 -1.341600 39 1 0 -2.695046 0.039593 -2.559099 40 1 0 -5.980303 -1.249251 0.920250 41 1 0 -5.093547 -0.309967 -3.178700 42 1 0 -3.674969 1.985466 2.323036 43 1 0 3.095634 -1.143294 3.228581 44 1 0 -3.115242 4.364814 -1.054102 45 1 0 5.135399 -1.024783 2.246389 46 1 0 3.117569 -0.064948 -1.422085 47 1 0 7.289610 -0.391435 1.238441 48 1 0 5.290911 0.562604 -2.449639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445176 0.000000 3 F 8.740897 4.679107 0.000000 4 O 4.531190 4.239655 6.295518 0.000000 5 N 4.975526 3.364611 6.045365 2.987507 0.000000 6 N 2.561244 5.341458 8.682232 3.077964 4.877149 7 N 5.885781 4.488959 6.301641 2.864191 1.349059 8 N 7.045086 4.506266 5.880832 4.817510 2.186423 9 N 9.345226 12.848429 15.737030 9.505921 11.254378 10 C 3.802575 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114744 6.351376 2.387177 3.818180 12 C 3.569810 2.876129 6.369520 2.406345 1.450898 13 C 4.990153 2.363657 4.129345 2.416670 2.826805 14 C 3.953222 4.138663 6.363558 2.816111 5.007975 15 C 1.744551 4.162295 7.820805 2.981249 4.309072 16 C 5.225300 1.351420 3.585387 3.725972 3.282263 17 C 6.219632 3.611939 3.610838 2.754452 3.633470 18 C 2.535008 6.261081 9.942738 4.323612 5.696935 19 C 6.536697 2.337054 2.342690 4.862695 4.317441 20 C 7.373784 4.107472 2.352160 4.144171 4.592976 21 C 5.820278 3.388162 5.775689 4.225227 1.341429 22 C 1.715275 6.012207 10.129859 5.047024 5.833108 23 C 7.480572 3.588220 1.340403 4.991880 4.852327 24 C 3.981048 7.642408 11.096899 5.128689 6.701579 25 C 7.009136 4.999284 6.173553 4.079867 2.086762 26 C 4.698463 8.732840 12.401824 6.498244 7.843981 27 C 4.972895 8.058373 11.025105 4.852215 6.793439 28 C 6.073733 10.007956 13.503548 7.428446 8.888861 29 C 6.290315 9.423282 12.245575 6.034695 7.973904 30 C 6.755946 10.316639 13.431561 7.228158 8.945474 31 C 8.189640 11.715565 14.696654 8.467270 10.207390 32 H 2.789389 2.388122 6.068992 3.304418 4.041768 33 H 3.266396 3.868715 7.410773 2.536683 2.078904 34 H 3.217536 2.282736 6.429177 3.350229 2.061179 35 H 4.400482 4.968862 6.901727 2.509246 5.191952 36 H 4.818599 3.952553 5.428815 3.121451 5.134178 37 H 3.891792 4.675903 7.063241 3.837030 5.915729 38 H 5.159587 4.537282 6.319937 0.973349 2.547324 39 H 6.418955 4.489457 4.494666 2.348254 3.909342 40 H 6.954171 2.580206 2.608374 5.832395 4.986659 41 H 8.326082 5.190392 2.590287 4.773604 5.423531 42 H 5.677855 2.970226 5.834073 4.872683 2.128583 43 H 2.451413 6.819142 11.090130 6.079117 6.630912 44 H 7.964977 5.998379 6.591644 4.683066 3.127529 45 H 4.424124 8.706227 12.639491 6.988147 8.073499 46 H 4.904812 7.434390 10.098677 3.923854 6.121439 47 H 6.774630 10.869832 14.500056 8.468453 9.801846 48 H 7.116461 9.900867 12.364559 6.202527 8.289375 6 7 8 9 10 6 N 0.000000 7 N 5.225465 0.000000 8 N 7.050313 2.253768 0.000000 9 N 7.614874 10.961025 13.052643 0.000000 10 C 3.212926 2.969899 4.411974 10.375107 0.000000 11 C 2.488297 4.469058 5.834438 10.047005 1.555568 12 C 3.591528 2.427750 3.601605 10.460770 1.547727 13 C 4.647710 3.294055 4.151070 11.797993 1.531822 14 C 2.992507 5.403154 6.895993 10.063069 2.546815 15 C 1.296346 4.946031 6.476650 8.869434 2.534467 16 C 5.514809 4.082723 4.243501 12.911823 2.561602 17 C 5.450039 3.618941 4.525364 12.160096 2.551322 18 C 1.380657 6.098981 7.853679 6.862623 4.405129 19 C 6.840191 4.972834 4.702814 14.201611 3.854646 20 C 6.787300 4.587808 4.959814 13.510348 3.842459 21 C 6.101990 2.198887 1.322857 12.519176 3.526184 22 C 2.315800 6.493513 7.948898 7.761796 4.760210 23 C 7.360927 5.157935 5.022116 14.445963 4.320768 24 C 2.460640 6.875715 8.792529 5.387738 5.527099 25 C 6.532830 1.321995 1.355530 12.113614 4.072706 26 C 3.739859 8.073643 9.903295 4.831539 6.815568 27 C 2.842086 6.700003 8.797729 4.832285 5.589430 28 C 4.878071 8.966264 10.884571 3.509095 7.921529 29 C 4.226381 7.747507 9.885813 3.508804 6.890501 30 C 5.071055 8.819467 10.875669 2.595988 7.952768 31 C 6.475001 9.979109 12.061071 1.158048 9.282961 32 H 3.328713 4.933689 5.913547 10.941329 2.140809 33 H 3.035650 2.721118 4.204844 9.490214 2.159692 34 H 3.997384 3.302536 3.914453 11.068354 2.200611 35 H 2.751982 5.337257 7.093681 9.272427 2.809946 36 H 4.032527 5.492135 6.787145 11.025490 2.769161 37 H 3.215163 6.409178 7.848743 10.085257 3.494354 38 H 3.798459 2.055006 4.152577 9.742382 1.936752 39 H 5.212526 3.575929 4.906985 11.446043 2.725068 40 H 7.583245 5.776700 5.184965 15.052292 4.715164 41 H 7.523271 5.202221 5.604254 13.909058 4.717953 42 H 6.401649 3.226320 2.155177 13.075002 3.916620 43 H 3.358701 7.324119 8.676547 7.724942 5.770671 44 H 7.265938 2.101912 2.150995 12.362750 4.910844 45 H 4.092497 8.464447 10.136215 5.635981 7.100401 46 H 2.469796 5.934866 8.094483 5.651506 4.806373 47 H 5.842823 9.923129 11.779298 3.488898 8.902585 48 H 4.861670 7.896089 10.097276 3.487786 7.225035 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902245 3.059835 0.000000 15 C 1.507538 2.889483 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840762 4.494084 17 C 3.548611 3.660839 1.395491 3.583363 4.888758 18 C 3.670979 4.425131 5.880459 4.269876 2.216361 19 C 4.441301 4.372697 2.449609 4.854167 5.829429 20 C 4.723119 4.816295 2.436799 4.643021 6.144945 21 C 4.797916 2.527939 3.431170 6.002945 5.393986 22 C 3.914107 4.506189 6.162258 4.777043 2.434725 23 C 5.056853 5.074189 2.788947 5.161912 6.512728 24 C 4.940071 5.572756 7.019720 5.312356 3.585333 25 C 5.598241 3.473862 4.010415 6.515962 6.180198 26 C 6.159295 6.718148 8.317148 6.569320 4.720261 27 C 5.225280 5.824829 7.024854 5.364713 4.127770 28 C 7.354422 7.857731 9.422519 7.643567 5.971444 29 C 6.588664 7.106560 8.299095 6.631749 5.513414 30 C 7.537545 8.025980 9.413680 7.669440 6.301437 31 C 8.921464 9.363956 10.722265 8.981445 7.721573 32 H 1.095000 2.806525 2.643497 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189769 2.642462 34 H 2.721668 1.089877 2.897589 4.203657 3.033481 35 H 2.160570 4.172308 3.509978 1.090488 2.737919 36 H 2.170087 4.239844 2.691045 1.092346 3.443580 37 H 2.162239 4.697344 4.010146 1.092017 2.722411 38 H 3.227534 2.450009 2.685874 3.766376 3.750267 39 H 3.735144 3.917182 2.133574 3.577561 4.908435 40 H 5.159405 5.044437 3.426073 5.645822 6.479895 41 H 5.604102 5.735652 3.423559 5.339447 6.999105 42 H 4.942025 2.860811 3.752158 6.229882 5.528794 43 H 4.948865 5.363899 7.158945 5.825757 3.494289 44 H 6.457707 4.456957 4.797634 7.243141 7.037790 45 H 6.334164 6.888225 8.583663 6.863392 4.839141 46 H 4.580955 5.215802 6.173698 4.623141 3.728036 47 H 8.291599 8.765745 10.410332 8.612336 6.866424 48 H 7.060418 7.543718 8.550377 6.972365 6.151252 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634396 6.767530 0.000000 19 C 1.383898 2.789576 7.991737 0.000000 20 C 2.756182 1.392118 8.106942 2.428080 0.000000 21 C 3.402189 4.185262 6.870073 4.129276 4.805046 22 C 6.652239 7.247115 1.368376 8.007858 8.521472 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910960 7.745819 1.475049 9.258210 9.116983 25 C 4.534348 4.153441 7.384630 5.130877 4.785807 26 C 9.125865 9.106623 2.508048 10.487341 10.473698 27 C 8.099373 7.516261 2.484402 9.395494 8.888574 28 C 10.321865 10.101039 3.778909 11.674747 11.479471 29 C 9.422871 8.687801 3.763821 10.700633 10.047408 30 C 10.454219 9.913492 4.266660 11.770979 11.286179 31 C 11.808219 11.139199 5.704584 13.109526 12.500509 32 H 2.765972 3.846701 4.315001 3.985940 4.811613 33 H 4.123124 4.470998 3.659939 5.449165 5.722598 34 H 2.942013 4.210108 4.681001 4.229864 5.209912 35 H 4.551370 3.774395 4.071543 5.567509 4.933413 36 H 3.381082 2.958839 5.335372 4.156148 3.803253 37 H 4.574326 4.589683 4.290017 5.532013 5.540565 38 H 3.962662 2.851393 4.917987 5.012564 4.165431 39 H 3.355069 1.083638 6.547195 3.873179 2.148339 40 H 2.153588 3.872211 8.656523 1.082680 3.413398 41 H 3.839221 2.167388 8.869622 3.400563 1.083203 42 H 3.335624 4.693681 7.095210 3.997617 5.204923 43 H 7.567799 8.282197 2.213699 8.914914 9.544981 44 H 5.408594 4.672732 8.125231 5.877537 5.188359 45 H 9.249286 9.498272 2.735438 10.614127 10.840238 46 H 7.330714 6.551188 2.673450 8.581903 7.912496 47 H 11.257877 11.134436 4.655177 12.619703 12.511560 48 H 9.762065 8.771691 4.633884 10.984137 10.096372 21 22 23 24 25 21 C 0.000000 22 C 6.837883 0.000000 23 C 4.756547 8.826170 0.000000 24 C 7.934670 2.536665 9.768402 0.000000 25 C 2.091538 7.702373 5.217785 8.163043 0.000000 26 C 9.018491 3.022541 11.072199 1.401372 9.328459 27 C 8.100446 3.766770 9.714171 1.400862 7.980740 28 C 10.094839 4.404342 12.174982 2.421967 10.202649 29 C 9.281269 4.948096 10.949005 2.422038 8.982196 30 C 10.212648 5.203001 12.118552 2.791750 10.044486 31 C 11.475006 6.616746 13.395574 4.229690 11.163459 32 H 4.769742 4.230473 4.838691 5.697224 5.924839 33 H 3.245710 3.817325 6.102036 4.692671 3.888688 34 H 2.642737 4.444968 5.188068 5.972214 4.134700 35 H 6.321348 4.870063 5.694023 4.863545 6.510884 36 H 5.984499 5.798452 4.302454 6.375382 6.461763 37 H 6.875130 4.677779 5.930626 5.330801 7.535795 38 H 3.770855 5.622314 5.056937 5.623171 3.250979 39 H 4.680460 7.217189 3.372251 7.354252 4.237963 40 H 4.581457 8.524559 2.163062 9.986888 5.829560 41 H 5.641807 9.388837 2.141545 9.781180 5.300007 42 H 1.081185 6.862078 4.882256 8.273887 3.152456 43 H 7.557657 1.079924 9.796796 2.941683 8.488424 44 H 3.135883 8.551708 5.751238 8.775086 1.080506 45 H 9.163041 2.726910 11.317284 2.162002 9.694917 46 H 7.455109 4.031130 8.803374 2.146701 7.219031 47 H 10.969272 5.068131 13.169621 3.406308 11.139399 48 H 9.610466 5.890346 11.100773 3.406714 9.086402 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428623 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805501 6.152575 8.075686 7.531593 8.391773 33 H 5.792808 4.971858 6.892272 6.216180 7.073197 34 H 7.003058 6.439852 8.235455 7.761133 8.568377 35 H 6.183935 4.662539 7.124384 5.845897 6.978391 36 H 7.651114 6.349484 8.708781 7.585033 8.678875 37 H 6.461446 5.534627 7.555080 6.775372 7.690712 38 H 6.962069 5.267356 7.824883 6.357323 7.560828 39 H 8.745054 6.945576 9.631541 8.025186 9.310953 40 H 11.157806 10.230881 12.393578 11.562856 12.578086 41 H 11.162438 9.422356 12.094507 10.502147 11.793633 42 H 9.287948 8.601013 10.443910 9.836523 10.692025 43 H 2.916070 4.304257 4.246746 5.302425 5.276879 44 H 9.947219 8.448790 10.720595 9.341298 10.442503 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394492 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.800999 0.000000 33 H 8.398832 3.329127 0.000000 34 H 9.947072 2.562106 1.782536 0.000000 35 H 8.226973 3.061649 4.269695 4.699720 0.000000 36 H 9.963450 2.502371 4.748014 4.521811 1.777477 37 H 9.003313 2.488086 4.909185 4.831480 1.774751 38 H 8.741311 4.038720 2.568068 3.507124 3.450725 39 H 10.467943 4.301127 4.513793 4.670723 3.444625 40 H 13.943125 4.520730 6.127512 4.696249 6.453630 41 H 12.943843 5.785821 6.577191 6.217337 5.484623 42 H 12.001078 4.678420 3.636435 2.534645 6.707192 43 H 6.618940 5.166554 4.632217 5.206809 5.932661 44 H 11.473367 6.864981 4.778314 5.186497 7.124831 45 H 4.587346 6.825787 5.997232 7.007041 6.639361 46 H 4.600687 5.592667 4.468336 5.940004 3.822152 47 H 2.674367 8.951041 7.786940 9.075504 8.139107 48 H 2.673183 8.068028 6.701871 8.301028 6.074275 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963868 4.801258 0.000000 39 H 3.095691 4.632761 2.389814 0.000000 40 H 4.975356 6.200844 5.988332 4.955794 0.000000 41 H 4.460537 6.230188 4.724687 2.501780 4.297672 42 H 6.205189 6.991471 4.582159 5.346205 4.212573 43 H 6.842698 5.654907 6.600645 8.272148 9.365482 44 H 7.148553 8.296899 3.768021 4.598816 6.604874 45 H 7.950844 6.661175 7.482108 9.248863 11.196779 46 H 5.533415 4.945318 4.346106 5.923701 9.468916 47 H 9.689055 8.460601 8.859134 10.691140 13.301417 48 H 7.840528 7.199100 6.449853 8.003814 11.902908 41 42 43 44 45 41 H 0.000000 42 H 6.127844 0.000000 43 H 10.431221 7.513336 0.000000 44 H 5.502834 4.168891 9.341071 0.000000 45 H 11.600598 9.310749 2.267021 10.392981 0.000000 46 H 8.400485 8.023011 4.774097 7.655464 4.295418 47 H 13.147637 11.271557 4.702700 11.667845 2.461243 48 H 10.446525 10.256216 6.322303 9.331009 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484573 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617378 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6558792278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2402 727. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000829 -0.000003202 -0.000001982 2 9 0.000000490 -0.000002405 -0.000000155 3 9 -0.000000364 0.000001279 0.000000621 4 8 -0.000000352 0.000001437 0.000000683 5 7 -0.000000107 -0.000001130 0.000003163 6 7 0.000000028 -0.000000218 -0.000001604 7 7 -0.000000278 0.000000056 0.000003960 8 7 -0.000000036 -0.000001193 0.000005403 9 7 -0.000000506 0.000002780 -0.000001094 10 6 -0.000000086 -0.000000031 0.000000298 11 6 0.000000133 -0.000000406 -0.000001552 12 6 0.000000175 -0.000001377 0.000001452 13 6 -0.000000212 0.000000324 0.000000362 14 6 -0.000000047 0.000001030 -0.000002756 15 6 0.000000393 -0.000001053 -0.000001702 16 6 0.000000295 -0.000000826 0.000000025 17 6 -0.000000331 0.000001903 0.000000824 18 6 0.000000262 -0.000001165 -0.000001653 19 6 0.000000133 -0.000000596 0.000000293 20 6 -0.000000457 0.000002275 0.000000704 21 6 0.000000354 -0.000002061 0.000003894 22 6 0.000000657 -0.000002764 -0.000001830 23 6 -0.000000253 0.000000969 0.000000597 24 6 0.000000203 -0.000000314 -0.000001604 25 6 -0.000000422 0.000000177 0.000005208 26 6 0.000000475 -0.000001146 -0.000001946 27 6 -0.000000207 0.000001355 -0.000001177 28 6 0.000000187 -0.000000314 -0.000001968 29 6 -0.000000274 0.000002119 -0.000000886 30 6 -0.000000162 0.000001288 -0.000001336 31 6 -0.000000425 0.000002047 -0.000001201 32 1 0.000000435 -0.000001436 -0.000001943 33 1 0.000000182 -0.000001424 0.000001597 34 1 0.000000482 -0.000002570 0.000001001 35 1 -0.000000265 0.000001997 -0.000002390 36 1 -0.000000118 0.000001479 -0.000002684 37 1 0.000000118 0.000000659 -0.000004024 38 1 -0.000000401 0.000001531 0.000001863 39 1 -0.000000667 0.000002882 0.000000820 40 1 0.000000311 -0.000001591 0.000000075 41 1 -0.000000794 0.000003475 0.000000977 42 1 0.000000444 -0.000003096 0.000003426 43 1 0.000000895 -0.000003726 -0.000002079 44 1 -0.000000596 0.000001037 0.000006201 45 1 0.000000617 -0.000002389 -0.000002432 46 1 -0.000000377 0.000001945 -0.000000743 47 1 0.000000314 -0.000000988 -0.000002195 48 1 -0.000000675 0.000003375 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001710 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 0.000000052 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 18 44 DE= -1.36D-12 DEPred=-2.72D-12 R= 5.01D-01 Trust test= 5.01D-01 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00110 0.00257 0.00386 0.00475 0.00584 Eigenvalues --- 0.00807 0.00948 0.01269 0.01470 0.01504 Eigenvalues --- 0.01581 0.01827 0.01925 0.02093 0.02106 Eigenvalues --- 0.02149 0.02153 0.02185 0.02188 0.02194 Eigenvalues --- 0.02199 0.02209 0.02217 0.02233 0.02238 Eigenvalues --- 0.02269 0.02273 0.02282 0.02307 0.02472 Eigenvalues --- 0.02503 0.02565 0.02813 0.02829 0.04060 Eigenvalues --- 0.04888 0.05097 0.05345 0.05639 0.05691 Eigenvalues --- 0.05723 0.05824 0.06713 0.06990 0.07022 Eigenvalues --- 0.07793 0.08453 0.08668 0.09232 0.12351 Eigenvalues --- 0.14205 0.14965 0.15622 0.15953 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16008 Eigenvalues --- 0.16029 0.16054 0.16089 0.16273 0.17247 Eigenvalues --- 0.17620 0.19518 0.20472 0.20790 0.22109 Eigenvalues --- 0.22474 0.22751 0.23216 0.23764 0.24093 Eigenvalues --- 0.24271 0.24530 0.24902 0.24955 0.25004 Eigenvalues --- 0.25377 0.25963 0.26003 0.26995 0.27824 Eigenvalues --- 0.28365 0.28933 0.29852 0.31016 0.31616 Eigenvalues --- 0.32625 0.33712 0.34006 0.34103 0.34562 Eigenvalues --- 0.34570 0.34638 0.34830 0.34946 0.35157 Eigenvalues --- 0.35474 0.35499 0.35535 0.35619 0.35664 Eigenvalues --- 0.35677 0.35744 0.35904 0.36159 0.36388 Eigenvalues --- 0.37239 0.39969 0.40802 0.41959 0.42487 Eigenvalues --- 0.42909 0.43374 0.44233 0.45990 0.46050 Eigenvalues --- 0.46625 0.46816 0.47303 0.47493 0.47681 Eigenvalues --- 0.48063 0.49213 0.49503 0.50221 0.52507 Eigenvalues --- 0.52907 0.53325 0.55031 0.56608 0.60421 Eigenvalues --- 0.63595 0.65916 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.65919313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10276064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 0.00000 0.00000 0.00000 3.29672 R2 3.24140 -0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 -0.00000 0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 0.00000 0.00000 0.00000 2.65967 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 0.00000 0.00000 0.00000 2.44974 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49984 0.00000 0.00000 0.00000 0.00000 2.49984 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 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0.00000 0.00000 0.00000 0.00804 D104 -3.12059 -0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00352 -0.00000 0.00000 -0.00000 -0.00000 -0.00352 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13814 0.00000 0.00000 -0.00000 -0.00000 3.13814 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12438 0.00000 0.00000 -0.00000 -0.00000 3.12438 D112 -0.01067 0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13411 0.00000 0.00000 -0.00000 -0.00000 3.13411 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.435148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757947 -1.550536 2.613065 2 9 0 -3.555521 -0.924569 1.740345 3 9 0 -6.938722 -0.986774 -1.491392 4 8 0 -0.783478 0.306972 -1.221707 5 7 0 -2.203990 2.004669 0.784576 6 7 0 1.569256 -1.036874 0.238639 7 7 0 -1.994834 2.742640 -0.325204 8 7 0 -3.829963 3.466267 0.764812 9 7 0 8.696972 0.780129 -1.731255 10 6 0 -1.506692 -0.179428 -0.116604 11 6 0 -0.867542 -1.537768 0.291066 12 6 0 -1.387913 0.834102 1.047057 13 6 0 -2.976267 -0.397495 -0.489796 14 6 0 -0.783518 -2.491111 -0.903629 15 6 0 0.498780 -1.349411 0.899636 16 6 0 -3.934642 -0.764484 0.453110 17 6 0 -3.420270 -0.237428 -1.803049 18 6 0 2.669182 -0.932596 1.066588 19 6 0 -5.270054 -0.968613 0.152814 20 6 0 -4.752018 -0.433231 -2.158155 21 6 0 -3.306843 2.438560 1.412976 22 6 0 2.416316 -1.173643 2.389618 23 6 0 -5.651795 -0.795556 -1.169004 24 6 0 3.973977 -0.574160 0.479388 25 6 0 -2.993686 3.608030 -0.292546 26 6 0 5.158146 -0.666368 1.223084 27 6 0 4.034394 -0.132081 -0.848517 28 6 0 6.375420 -0.316907 0.660536 29 6 0 5.247219 0.218390 -1.422450 30 6 0 6.421089 0.127645 -0.666465 31 6 0 7.681760 0.489054 -1.256180 32 1 0 -1.519414 -1.969327 1.057775 33 1 0 -0.343612 1.144371 1.132021 34 1 0 -1.719044 0.407368 1.993673 35 1 0 -0.125271 -2.073282 -1.666055 36 1 0 -1.773605 -2.651041 -1.336493 37 1 0 -0.383526 -3.455322 -0.582999 38 1 0 -1.026646 1.241795 -1.341629 39 1 0 -2.695062 0.039561 -2.559105 40 1 0 -5.980302 -1.249219 0.920281 41 1 0 -5.093570 -0.309988 -3.178686 42 1 0 -3.674915 1.985502 2.323043 43 1 0 3.095626 -1.143316 3.228579 44 1 0 -3.115225 4.364804 -1.054133 45 1 0 5.135395 -1.024837 2.246377 46 1 0 3.117558 -0.064897 -1.422065 47 1 0 7.289606 -0.391462 1.238442 48 1 0 5.290898 0.562682 -2.449607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445164 0.000000 3 F 8.740887 4.679107 0.000000 4 O 4.531203 4.239655 6.295518 0.000000 5 N 4.975533 3.364605 6.045366 2.987508 0.000000 6 N 2.561244 5.341449 8.682235 3.077967 4.877132 7 N 5.885795 4.488949 6.301631 2.864189 1.349058 8 N 7.045088 4.506265 5.880851 4.817517 2.186423 9 N 9.345225 12.848408 15.737039 9.505916 11.254327 10 C 3.802580 2.863773 5.661166 1.407436 2.463460 11 C 2.834441 3.114748 6.351376 2.387176 3.818181 12 C 3.569817 2.876126 6.369521 2.406345 1.450898 13 C 4.990151 2.363656 4.129345 2.416670 2.826806 14 C 3.953218 4.138678 6.363570 2.816104 5.007975 15 C 1.744551 4.162288 7.820803 2.981256 4.309068 16 C 5.225291 1.351420 3.585387 3.725971 3.282260 17 C 6.219631 3.611939 3.610839 2.754452 3.633475 18 C 2.535008 6.261066 9.942737 4.323619 5.696918 19 C 6.536686 2.337053 2.342690 4.862694 4.317439 20 C 7.373779 4.107472 2.352160 4.144170 4.592980 21 C 5.820277 3.388163 5.775709 4.225233 1.341429 22 C 1.715275 6.012191 10.129852 5.047036 5.833101 23 C 7.480564 3.588220 1.340403 4.991880 4.852329 24 C 3.981048 7.642391 11.096902 5.128693 6.701550 25 C 7.009146 4.999276 6.173554 4.079870 2.086762 26 C 4.698463 8.732824 12.401825 6.498252 7.843964 27 C 4.972894 8.058354 11.025111 4.852209 6.793389 28 C 6.073732 10.007939 13.503552 7.428451 8.888835 29 C 6.290314 9.423262 12.245584 6.034687 7.973850 30 C 6.755945 10.316620 13.431567 7.228156 8.945431 31 C 8.189638 11.715545 14.696663 8.467266 10.207342 32 H 2.789388 2.388127 6.068984 3.304418 4.041773 33 H 3.266412 3.868713 7.410773 2.536681 2.078903 34 H 3.217533 2.282735 6.429179 3.350228 2.061179 35 H 4.400478 4.968875 6.901748 2.509241 5.191951 36 H 4.818597 3.952577 5.428832 3.121438 5.134180 37 H 3.891785 4.675916 7.063250 3.837025 5.915730 38 H 5.159602 4.537280 6.319936 0.973349 2.547325 39 H 6.418958 4.489456 4.494667 2.348254 3.909349 40 H 6.954157 2.580206 2.608374 5.832395 4.986655 41 H 8.326078 5.190392 2.590287 4.773604 5.423537 42 H 5.677846 2.970236 5.834105 4.872691 2.128583 43 H 2.451414 6.819124 11.090120 6.079130 6.630904 44 H 7.964989 5.998370 6.591639 4.683068 3.127529 45 H 4.424124 8.706213 12.639489 6.988160 8.073497 46 H 4.904810 7.434370 10.098685 3.923839 6.121376 47 H 6.774630 10.869816 14.500059 8.468460 9.801827 48 H 7.116459 9.900846 12.364571 6.202513 8.289308 6 7 8 9 10 6 N 0.000000 7 N 5.225454 0.000000 8 N 7.050298 2.253768 0.000000 9 N 7.614875 10.960982 13.052577 0.000000 10 C 3.212921 2.969895 4.411981 10.375095 0.000000 11 C 2.488298 4.469056 5.834444 10.047007 1.555568 12 C 3.591509 2.427749 3.601605 10.460728 1.547727 13 C 4.647709 3.294048 4.151084 11.797988 1.531822 14 C 2.992512 5.403148 6.896004 10.063084 2.546815 15 C 1.296347 4.946031 6.476647 8.869435 2.534467 16 C 5.514805 4.082713 4.243509 12.911814 2.561602 17 C 5.450043 3.618936 4.525386 12.160103 2.551322 18 C 1.380657 6.098974 7.853658 6.862623 4.405126 19 C 6.840189 4.972823 4.702825 14.201607 3.854646 20 C 6.787305 4.587802 4.959839 13.510359 3.842459 21 C 6.101971 2.198887 1.322857 12.519111 3.526191 22 C 2.315800 6.493518 7.948885 7.761794 4.760211 23 C 7.360929 5.157925 5.022136 14.445969 4.320768 24 C 2.460640 6.875698 8.792496 5.387738 5.527092 25 C 6.532819 1.321995 1.355530 12.113561 4.072707 26 C 3.739858 8.073639 9.903271 4.831538 6.815566 27 C 2.842088 6.699960 8.797673 4.832285 5.589416 28 C 4.878070 8.966251 10.884536 3.509095 7.921524 29 C 4.226383 7.747458 9.885750 3.508804 6.890486 30 C 5.071056 8.819434 10.875616 2.595988 7.952758 31 C 6.475002 9.979070 12.061010 1.158048 9.282950 32 H 3.328714 4.933688 5.913556 10.941332 2.140809 33 H 3.035626 2.721121 4.204841 9.490161 2.159691 34 H 3.997361 3.302536 3.914453 11.068307 2.200611 35 H 2.751984 5.337251 7.093691 9.272441 2.809947 36 H 4.032530 5.492125 6.787161 11.025505 2.769159 37 H 3.215173 6.409173 7.848752 10.085285 3.494353 38 H 3.798458 2.055004 4.152584 9.742366 1.936752 39 H 5.212532 3.575929 4.907010 11.446056 2.725067 40 H 7.583241 5.776688 5.184972 15.052284 4.715164 41 H 7.523278 5.202217 5.604282 13.909078 4.717953 42 H 6.401626 3.226320 2.155177 13.074931 3.916630 43 H 3.358702 7.324124 8.676530 7.724938 5.770672 44 H 7.265930 2.101911 2.150995 12.362701 4.910844 45 H 4.092494 8.464459 10.136207 5.635981 7.100402 46 H 2.469801 5.934805 8.094417 5.651506 4.806353 47 H 5.842822 9.923124 11.779270 3.488897 8.902582 48 H 4.861673 7.896024 10.097198 3.487786 7.225017 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521247 2.530142 0.000000 14 C 1.530758 3.902244 3.059842 0.000000 15 C 1.507538 2.889477 3.861686 2.489886 0.000000 16 C 3.167227 3.064976 1.393640 3.840776 4.494080 17 C 3.548608 3.660841 1.395491 3.583364 4.888759 18 C 3.670979 4.425113 5.880456 4.269879 2.216360 19 C 4.441302 4.372696 2.449609 4.854181 5.829426 20 C 4.723117 4.816297 2.436799 4.643027 6.144945 21 C 4.797922 2.527939 3.431185 6.002956 5.393980 22 C 3.914107 4.506182 6.162255 4.777043 2.434725 23 C 5.056853 5.074190 2.788947 5.161923 6.512726 24 C 4.940072 5.572729 7.019717 5.312363 3.585333 25 C 5.598243 3.473862 4.010417 6.515964 6.180197 26 C 6.159294 6.718131 8.317147 6.569320 4.720260 27 C 5.225283 5.824785 7.024849 5.364732 4.127772 28 C 7.354421 7.857707 9.422517 7.643571 5.971443 29 C 6.588666 7.106514 8.299089 6.631769 5.513416 30 C 7.537547 8.025943 9.413676 7.669453 6.301437 31 C 8.921465 9.363916 10.722260 8.981459 7.721573 32 H 1.095000 2.806532 2.643492 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189764 2.642457 34 H 2.721668 1.089877 2.897591 4.203659 3.033469 35 H 2.160570 4.172304 3.509990 1.090488 2.737918 36 H 2.170087 4.239846 2.691052 1.092346 3.443581 37 H 2.162239 4.697343 4.010149 1.092017 2.722412 38 H 3.227534 2.450009 2.685874 3.766370 3.750273 39 H 3.735140 3.917185 2.133574 3.577555 4.908438 40 H 5.159408 5.044436 3.426073 5.645840 6.479890 41 H 5.604099 5.735655 3.423559 5.339449 6.999106 42 H 4.942034 2.860811 3.752179 6.229900 5.528785 43 H 4.948866 5.363892 7.158942 5.825758 3.494289 44 H 6.457708 4.456957 4.797633 7.243140 7.037791 45 H 6.334161 6.888220 8.583663 6.863384 4.839138 46 H 4.580959 5.215748 6.173691 4.623169 3.728038 47 H 8.291598 8.765727 10.410331 8.612336 6.866423 48 H 7.060422 7.543663 8.550370 6.972391 6.151254 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634388 6.767533 0.000000 19 C 1.383898 2.789576 7.991731 0.000000 20 C 2.756181 1.392118 8.106944 2.428080 0.000000 21 C 3.402200 4.185283 6.870048 4.129290 4.805069 22 C 6.652229 7.247116 1.368376 8.007848 8.521471 23 C 2.362379 2.386048 8.617153 1.386679 1.385388 24 C 7.910952 7.745824 1.475049 9.258205 9.116989 25 C 4.534344 4.153450 7.384619 5.130874 4.785814 26 C 9.125857 9.106629 2.508048 10.487335 10.473704 27 C 8.099364 7.516266 2.484402 9.395489 8.888582 28 C 10.321857 10.101045 3.778909 11.674741 11.479479 29 C 9.422862 8.687806 3.763821 10.700629 10.047418 30 C 10.454210 9.913498 4.266660 11.770975 11.286188 31 C 11.808210 11.139206 5.704584 13.109522 12.500520 32 H 2.765970 3.846692 4.315001 3.985936 4.811603 33 H 4.123123 4.470999 3.659918 5.449164 5.722598 34 H 2.942013 4.210110 4.680974 4.229865 5.209915 35 H 4.551386 3.774406 4.071544 5.567529 4.933429 36 H 3.381102 2.958835 5.335374 4.156171 3.803256 37 H 4.574336 4.589681 4.290025 5.532025 5.540566 38 H 3.962661 2.851394 4.917991 5.012562 4.165432 39 H 3.355069 1.083638 6.547202 3.873178 2.148340 40 H 2.153589 3.872211 8.656514 1.082680 3.413398 41 H 3.839221 2.167389 8.869628 3.400563 1.083203 42 H 3.335645 4.693709 7.095177 3.997644 5.204955 43 H 7.567787 8.282198 2.213698 8.914901 9.544979 44 H 5.408588 4.672737 8.125224 5.877529 5.188361 45 H 9.249279 9.498277 2.735437 10.614120 10.840242 46 H 7.330704 6.551191 2.673450 8.581899 7.912504 47 H 11.257869 11.134443 4.655177 12.619697 12.511567 48 H 9.762055 8.771697 4.633884 10.984133 10.096383 21 22 23 24 25 21 C 0.000000 22 C 6.837865 0.000000 23 C 4.756566 8.826164 0.000000 24 C 7.934634 2.536664 9.768403 0.000000 25 C 2.091538 7.702371 5.217786 8.163021 0.000000 26 C 9.018463 3.022541 11.072200 1.401372 9.328449 27 C 8.100390 3.766768 9.714174 1.400862 7.980692 28 C 10.094800 4.404342 12.174984 2.421967 10.202629 29 C 9.281205 4.948093 10.949010 2.422038 8.982140 30 C 10.212594 5.202999 12.118556 2.791750 10.044445 31 C 11.474945 6.616744 13.395578 4.229690 11.163411 32 H 4.769752 4.230472 4.838683 5.697225 5.924842 33 H 3.245705 3.817322 6.102036 4.692638 3.888688 34 H 2.642737 4.444950 5.188071 5.972181 4.134700 35 H 6.321357 4.870062 5.694042 4.863550 6.510886 36 H 5.984517 5.798453 4.302469 6.375387 6.461764 37 H 6.875140 4.677780 5.930634 5.330815 7.535797 38 H 3.770861 5.622325 5.056936 5.623169 3.250982 39 H 4.680481 7.217196 3.372251 7.354262 4.237976 40 H 4.581467 8.524545 2.163062 9.986879 5.829553 41 H 5.641832 9.388839 2.141545 9.781191 5.300017 42 H 1.081185 6.862050 4.882287 8.273843 3.152456 43 H 7.557636 1.079924 9.796787 2.941681 8.488423 44 H 3.135883 8.551712 5.751234 8.775069 1.080506 45 H 9.163027 2.726912 11.317282 2.162002 9.694923 46 H 7.455044 4.031127 8.803378 2.146701 7.218968 47 H 10.969240 5.068132 13.169622 3.406308 11.139387 48 H 9.610392 5.890343 11.100779 3.406714 9.086330 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455584 2.455177 1.437940 32 H 6.805501 6.152578 8.075686 7.531596 8.391775 33 H 5.792789 4.971800 6.892244 6.216120 7.073151 34 H 7.003032 6.439806 8.235423 7.761084 8.568334 35 H 6.183933 4.662558 7.124385 5.845917 6.978402 36 H 7.651113 6.349500 8.708785 7.585051 8.678886 37 H 6.461449 5.534659 7.555090 6.775406 7.690735 38 H 6.962075 5.267336 7.824884 6.357301 7.560816 39 H 8.745065 6.945585 9.631553 8.025197 9.310964 40 H 11.157797 10.230874 12.393569 11.562849 12.578077 41 H 11.162448 9.422370 12.094520 10.502164 11.793649 42 H 9.287911 8.600953 10.443862 9.836456 10.691964 43 H 2.916072 4.304252 4.246746 5.302421 5.276876 44 H 9.947214 8.448746 10.720581 9.341246 10.442466 45 H 1.084502 3.404054 2.133945 3.875359 3.386129 46 H 3.394493 1.083541 3.874842 2.148419 3.394308 47 H 2.149170 3.875445 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801002 0.000000 33 H 8.398782 3.329135 0.000000 34 H 9.947027 2.562115 1.782536 0.000000 35 H 8.226986 3.061649 4.269683 4.699717 0.000000 36 H 9.963462 2.502372 4.748010 4.521819 1.777477 37 H 9.003339 2.488084 4.909182 4.831482 1.774751 38 H 8.741296 4.038721 2.568067 3.507124 3.450720 39 H 10.467955 4.301116 4.513794 4.670726 3.444629 40 H 13.943117 4.520728 6.127511 4.696250 6.453651 41 H 12.943861 5.785810 6.577192 6.217340 5.484638 42 H 12.001011 4.678435 3.636429 2.534644 6.707205 43 H 6.618937 5.166554 4.632216 5.206790 5.932659 44 H 11.473323 6.864982 4.778315 5.186496 7.124831 45 H 4.587346 6.825784 5.997230 7.007026 6.639350 46 H 4.600687 5.592671 4.468263 5.939951 3.822182 47 H 2.674366 8.951041 7.786919 9.075477 8.139104 48 H 2.673183 8.068033 6.701800 8.300973 6.074302 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963856 4.801253 0.000000 39 H 3.095675 4.632753 2.389817 0.000000 40 H 4.975383 6.200859 5.988330 4.955794 0.000000 41 H 4.460535 6.230187 4.724688 2.501780 4.297672 42 H 6.205217 6.991487 4.582166 5.346230 4.212596 43 H 6.842699 5.654909 6.600657 8.272155 9.365464 44 H 7.148549 8.296898 3.768023 4.598827 6.604864 45 H 7.950836 6.661165 7.482123 9.248873 11.196767 46 H 5.533439 4.945362 4.346072 5.923708 9.468910 47 H 9.689055 8.460605 8.859139 10.691152 13.301407 48 H 7.840552 7.199144 6.449820 8.003824 11.902903 41 42 43 44 45 41 H 0.000000 42 H 6.127877 0.000000 43 H 10.431222 7.513303 0.000000 44 H 5.502841 4.168891 9.341075 0.000000 45 H 11.600605 9.310724 2.267028 10.392994 0.000000 46 H 8.400500 8.022946 4.774092 7.655404 4.295418 47 H 13.147650 11.271514 4.702701 11.667839 2.461243 48 H 10.446544 10.256140 6.322297 9.330937 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617381 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6563778140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2985 299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 820 243. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 -0.000003129 -0.000002014 2 9 0.000000558 -0.000002444 -0.000000093 3 9 -0.000000251 0.000001278 0.000000639 4 8 -0.000000242 0.000001406 0.000000601 5 7 0.000000122 -0.000001189 0.000003030 6 7 0.000000204 -0.000000111 -0.000001429 7 7 -0.000000366 0.000000460 0.000003959 8 7 -0.000000129 -0.000001321 0.000005206 9 7 -0.000000541 0.000002694 -0.000001108 10 6 0.000000027 0.000000102 0.000000244 11 6 0.000000314 -0.000000449 -0.000001520 12 6 0.000000277 -0.000001489 0.000001496 13 6 0.000000075 0.000000364 0.000000361 14 6 -0.000000022 0.000001004 -0.000002694 15 6 0.000000279 -0.000001143 -0.000001672 16 6 0.000000044 -0.000000896 0.000000324 17 6 -0.000000565 0.000001933 0.000000456 18 6 0.000000551 -0.000001084 -0.000001726 19 6 -0.000000015 -0.000000616 0.000000104 20 6 -0.000000578 0.000002227 0.000000791 21 6 0.000000028 -0.000001872 0.000003938 22 6 0.000000663 -0.000002743 -0.000002113 23 6 -0.000000147 0.000000997 0.000000586 24 6 0.000000083 -0.000000306 -0.000001563 25 6 -0.000000169 -0.000000010 0.000005276 26 6 0.000000204 -0.000001088 -0.000002090 27 6 -0.000000175 0.000001281 -0.000000944 28 6 0.000000133 -0.000000378 -0.000001798 29 6 -0.000000503 0.000002089 -0.000000978 30 6 -0.000000208 0.000001254 -0.000001346 31 6 -0.000000194 0.000002182 -0.000001271 32 1 0.000000361 -0.000001416 -0.000001841 33 1 0.000000228 -0.000001471 0.000001598 34 1 0.000000438 -0.000002621 0.000001076 35 1 -0.000000266 0.000002004 -0.000002405 36 1 -0.000000183 0.000001479 -0.000002720 37 1 0.000000090 0.000000646 -0.000004028 38 1 -0.000000517 0.000001545 0.000001914 39 1 -0.000000624 0.000002948 0.000000829 40 1 0.000000351 -0.000001604 0.000000084 41 1 -0.000000740 0.000003485 0.000001032 42 1 0.000000389 -0.000003200 0.000003496 43 1 0.000000898 -0.000003765 -0.000002043 44 1 -0.000000617 0.000001033 0.000006264 45 1 0.000000667 -0.000002387 -0.000002400 46 1 -0.000000318 0.000001948 -0.000000778 47 1 0.000000368 -0.000000993 -0.000002164 48 1 -0.000000646 0.000003364 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000059 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 18 45 DE= 5.46D-12 DEPred=-1.44D-11 R=-3.80D-01 Trust test=-3.80D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00098 0.00269 0.00323 0.00458 0.00583 Eigenvalues --- 0.00808 0.00956 0.01292 0.01483 0.01504 Eigenvalues --- 0.01585 0.01827 0.01937 0.02092 0.02107 Eigenvalues --- 0.02149 0.02153 0.02186 0.02188 0.02196 Eigenvalues --- 0.02200 0.02208 0.02217 0.02235 0.02238 Eigenvalues --- 0.02270 0.02274 0.02283 0.02307 0.02482 Eigenvalues --- 0.02507 0.02579 0.02828 0.02834 0.04064 Eigenvalues --- 0.04899 0.05131 0.05348 0.05639 0.05700 Eigenvalues --- 0.05724 0.05823 0.06729 0.07068 0.07290 Eigenvalues --- 0.07819 0.08466 0.08714 0.09225 0.12427 Eigenvalues --- 0.14345 0.15062 0.15626 0.15958 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16030 0.16055 0.16090 0.16286 0.17261 Eigenvalues --- 0.17647 0.19714 0.20419 0.20989 0.22106 Eigenvalues --- 0.22486 0.22747 0.23262 0.23809 0.24091 Eigenvalues --- 0.24286 0.24527 0.24902 0.24964 0.25006 Eigenvalues --- 0.25384 0.25968 0.26053 0.26995 0.27820 Eigenvalues --- 0.28468 0.29017 0.29897 0.31029 0.31690 Eigenvalues --- 0.32628 0.33784 0.34048 0.34117 0.34566 Eigenvalues --- 0.34573 0.34649 0.34874 0.34958 0.35213 Eigenvalues --- 0.35475 0.35500 0.35547 0.35626 0.35674 Eigenvalues --- 0.35686 0.35758 0.35914 0.36168 0.36396 Eigenvalues --- 0.37306 0.40060 0.40868 0.41960 0.42558 Eigenvalues --- 0.43034 0.43403 0.44347 0.45945 0.46079 Eigenvalues --- 0.46609 0.46762 0.47337 0.47525 0.47661 Eigenvalues --- 0.48126 0.49337 0.49567 0.50289 0.52487 Eigenvalues --- 0.52913 0.53307 0.55039 0.56599 0.60521 Eigenvalues --- 0.63576 0.65927 1.29953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.36963789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42023 0.57977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 -0.00000 0.00000 -0.00000 3.29672 R2 3.24140 0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 0.00000 0.00000 -0.00000 0.00000 2.55381 R4 2.53299 -0.00000 -0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 -0.00000 0.00000 0.00000 2.65967 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74180 0.00000 0.00000 0.00000 0.00000 2.74180 R9 2.53493 0.00000 0.00000 -0.00000 0.00000 2.53493 R10 2.44974 -0.00000 -0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 -0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 -0.00000 -0.00000 0.00000 -0.00000 2.49984 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 -0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R41 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64605 0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71731 0.00000 0.00000 -0.00000 0.00000 2.71731 A1 1.56115 -0.00000 -0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 -0.00000 -0.00000 -0.00000 -0.00000 1.87578 A3 2.09781 0.00000 -0.00000 0.00000 0.00000 2.09781 A4 1.91335 -0.00000 -0.00000 0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 -0.00000 2.26352 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92930 -0.00000 0.00000 -0.00000 0.00000 1.92930 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91105 -0.00000 0.00000 -0.00000 0.00000 1.91105 A14 1.92839 -0.00000 -0.00000 0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94882 0.00000 0.00000 -0.00000 -0.00000 1.94882 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92104 -0.00000 -0.00000 0.00000 0.00000 1.92104 A19 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92745 -0.00000 -0.00000 0.00000 -0.00000 1.92745 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A23 1.87772 0.00000 -0.00000 -0.00000 -0.00000 1.87772 A24 1.89414 0.00000 0.00000 0.00000 0.00000 1.89414 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91134 -0.00000 0.00000 -0.00000 0.00000 1.91134 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A29 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11381 0.00000 0.00000 -0.00000 -0.00000 2.11381 A38 2.18059 -0.00000 -0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 A44 2.09231 0.00000 -0.00000 0.00000 -0.00000 2.09231 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07641 -0.00000 -0.00000 0.00000 -0.00000 2.07641 A47 2.20330 0.00000 0.00000 0.00000 0.00000 2.20330 A48 2.04214 0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 -0.00000 -0.00000 2.11465 A50 2.12640 0.00000 0.00000 0.00000 0.00000 2.12640 A51 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 A52 2.12464 -0.00000 -0.00000 0.00000 -0.00000 2.12464 A53 2.09168 0.00000 0.00000 -0.00000 0.00000 2.09168 A54 1.92503 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.210163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757949 -1.550528 2.613067 2 9 0 -3.555525 -0.924580 1.740341 3 9 0 -6.938716 -0.986777 -1.491407 4 8 0 -0.783476 0.306983 -1.221698 5 7 0 -2.203999 2.004669 0.784587 6 7 0 1.569257 -1.036870 0.238639 7 7 0 -1.994838 2.742646 -0.325188 8 7 0 -3.829978 3.466260 0.764819 9 7 0 8.696976 0.780107 -1.731267 10 6 0 -1.506692 -0.179424 -0.116599 11 6 0 -0.867540 -1.537763 0.291068 12 6 0 -1.387920 0.834102 1.047066 13 6 0 -2.976266 -0.397493 -0.489796 14 6 0 -0.783517 -2.491105 -0.903628 15 6 0 0.498782 -1.349406 0.899637 16 6 0 -3.934642 -0.764489 0.453105 17 6 0 -3.420265 -0.237420 -1.803050 18 6 0 2.669185 -0.932591 1.066588 19 6 0 -5.270053 -0.968620 0.152804 20 6 0 -4.752012 -0.433224 -2.158161 21 6 0 -3.306858 2.438552 1.412981 22 6 0 2.416319 -1.173636 2.389619 23 6 0 -5.651791 -0.795557 -1.169014 24 6 0 3.973979 -0.574159 0.479386 25 6 0 -2.993694 3.608032 -0.292532 26 6 0 5.158146 -0.666349 1.223088 27 6 0 4.034399 -0.132104 -0.848526 28 6 0 6.375421 -0.316893 0.660537 29 6 0 5.247224 0.218361 -1.422463 30 6 0 6.421093 0.127635 -0.666472 31 6 0 7.681764 0.489038 -1.256190 32 1 0 -1.519412 -1.969324 1.057777 33 1 0 -0.343619 1.144374 1.132035 34 1 0 -1.719054 0.407364 1.993679 35 1 0 -0.125271 -2.073273 -1.666054 36 1 0 -1.773604 -2.651036 -1.336491 37 1 0 -0.383523 -3.455315 -0.583000 38 1 0 -1.026646 1.241806 -1.341617 39 1 0 -2.695056 0.039576 -2.559103 40 1 0 -5.980302 -1.249231 0.920268 41 1 0 -5.093561 -0.309977 -3.178692 42 1 0 -3.674934 1.985487 2.323044 43 1 0 3.095628 -1.143311 3.228579 44 1 0 -3.115231 4.364809 -1.054116 45 1 0 5.135394 -1.024798 2.246387 46 1 0 3.117565 -0.064934 -1.422079 47 1 0 7.289605 -0.391434 1.238448 48 1 0 5.290906 0.562634 -2.449626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445168 0.000000 3 F 8.740891 4.679107 0.000000 4 O 4.531198 4.239655 6.295518 0.000000 5 N 4.975530 3.364607 6.045365 2.987508 0.000000 6 N 2.561244 5.341452 8.682234 3.077966 4.877138 7 N 5.885790 4.488952 6.301634 2.864190 1.349058 8 N 7.045087 4.506266 5.880846 4.817516 2.186423 9 N 9.345226 12.848416 15.737035 9.505917 11.254347 10 C 3.802578 2.863773 5.661166 1.407436 2.463459 11 C 2.834441 3.114746 6.351376 2.387177 3.818180 12 C 3.569814 2.876127 6.369520 2.406345 1.450898 13 C 4.990151 2.363657 4.129345 2.416670 2.826805 14 C 3.953219 4.138671 6.363565 2.816107 5.007975 15 C 1.744551 4.162291 7.820804 2.981253 4.309069 16 C 5.225294 1.351420 3.585387 3.725971 3.282261 17 C 6.219631 3.611939 3.610838 2.754452 3.633473 18 C 2.535008 6.261071 9.942738 4.323616 5.696924 19 C 6.536690 2.337054 2.342690 4.862694 4.317439 20 C 7.373781 4.107472 2.352160 4.144170 4.592978 21 C 5.820277 3.388164 5.775703 4.225231 1.341429 22 C 1.715275 6.012197 10.129855 5.047031 5.833103 23 C 7.480567 3.588220 1.340403 4.991880 4.852328 24 C 3.981048 7.642397 11.096901 5.128691 6.701561 25 C 7.009142 4.999279 6.173554 4.079870 2.086762 26 C 4.698463 8.732829 12.401824 6.498247 7.843966 27 C 4.972895 8.058362 11.025109 4.852213 6.793414 28 C 6.073733 10.007944 13.503550 7.428447 8.888841 29 C 6.290315 9.423270 12.245581 6.034691 7.973875 30 C 6.755946 10.316627 13.431565 7.228156 8.945448 31 C 8.189639 11.715552 14.696659 8.467267 10.207361 32 H 2.789388 2.388125 6.068987 3.304418 4.041770 33 H 3.266405 3.868713 7.410773 2.536682 2.078904 34 H 3.217534 2.282735 6.429178 3.350228 2.061179 35 H 4.400479 4.968870 6.901740 2.509244 5.191952 36 H 4.818597 3.952567 5.428825 3.121443 5.134179 37 H 3.891788 4.675910 7.063246 3.837028 5.915729 38 H 5.159596 4.537281 6.319936 0.973349 2.547324 39 H 6.418957 4.489456 4.494666 2.348254 3.909346 40 H 6.954162 2.580206 2.608374 5.832395 4.986656 41 H 8.326079 5.190392 2.590287 4.773605 5.423535 42 H 5.677849 2.970234 5.834095 4.872689 2.128583 43 H 2.451413 6.819130 11.090124 6.079125 6.630907 44 H 7.964984 5.998373 6.591641 4.683068 3.127529 45 H 4.424124 8.706216 12.639489 6.988152 8.073489 46 H 4.904811 7.434380 10.098682 3.923849 6.121411 47 H 6.774630 10.869820 14.500057 8.468455 9.801827 48 H 7.116460 9.900856 12.364567 6.202521 8.289342 6 7 8 9 10 6 N 0.000000 7 N 5.225458 0.000000 8 N 7.050303 2.253768 0.000000 9 N 7.614874 10.960999 13.052602 0.000000 10 C 3.212923 2.969896 4.411979 10.375100 0.000000 11 C 2.488298 4.469057 5.834442 10.047006 1.555568 12 C 3.591516 2.427750 3.601605 10.460744 1.547727 13 C 4.647710 3.294050 4.151080 11.797990 1.531822 14 C 2.992511 5.403150 6.896001 10.063079 2.546815 15 C 1.296346 4.946031 6.476648 8.869434 2.534467 16 C 5.514807 4.082716 4.243507 12.911817 2.561602 17 C 5.450041 3.618937 4.525379 12.160101 2.551322 18 C 1.380657 6.098977 7.853666 6.862623 4.405127 19 C 6.840190 4.972826 4.702822 14.201608 3.854646 20 C 6.787303 4.587803 4.959832 13.510355 3.842459 21 C 6.101978 2.198887 1.322857 12.519136 3.526189 22 C 2.315800 6.493516 7.948888 7.761795 4.760210 23 C 7.360928 5.157928 5.022130 14.445967 4.320768 24 C 2.460640 6.875705 8.792508 5.387738 5.527095 25 C 6.532823 1.321995 1.355530 12.113582 4.072707 26 C 3.739859 8.073635 9.903274 4.831539 6.815565 27 C 2.842086 6.699983 8.797700 4.832285 5.589423 28 C 4.878071 8.966252 10.884543 3.509095 7.921525 29 C 4.226382 7.747483 9.885780 3.508804 6.890493 30 C 5.071056 8.819447 10.875636 2.595988 7.952762 31 C 6.475002 9.979085 12.061033 1.158048 9.282954 32 H 3.328714 4.933688 5.913553 10.941331 2.140809 33 H 3.035635 2.721120 4.204842 9.490182 2.159691 34 H 3.997369 3.302536 3.914453 11.068326 2.200611 35 H 2.751984 5.337254 7.093689 9.272436 2.809947 36 H 4.032529 5.492129 6.787156 11.025500 2.769160 37 H 3.215170 6.409175 7.848750 10.085275 3.494354 38 H 3.798459 2.055004 4.152582 9.742372 1.936752 39 H 5.212530 3.575929 4.907002 11.446051 2.725068 40 H 7.583242 5.776692 5.184970 15.052287 4.715164 41 H 7.523275 5.202218 5.604274 13.909070 4.717953 42 H 6.401634 3.226320 2.155177 13.074958 3.916627 43 H 3.358702 7.324122 8.676535 7.724940 5.770671 44 H 7.265933 2.101912 2.150995 12.362721 4.910844 45 H 4.092497 8.464446 10.136199 5.635981 7.100400 46 H 2.469797 5.934841 8.094455 5.651506 4.806364 47 H 5.842823 9.923119 11.779271 3.488898 8.902581 48 H 4.861671 7.896059 10.097238 3.487786 7.225026 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521248 2.530141 0.000000 14 C 1.530758 3.902244 3.059839 0.000000 15 C 1.507538 2.889479 3.861687 2.489886 0.000000 16 C 3.167226 3.064976 1.393640 3.840770 4.494081 17 C 3.548609 3.660840 1.395491 3.583364 4.888759 18 C 3.670979 4.425120 5.880457 4.269879 2.216361 19 C 4.441302 4.372696 2.449609 4.854175 5.829427 20 C 4.723118 4.816296 2.436799 4.643025 6.144945 21 C 4.797920 2.527939 3.431181 6.002953 5.393982 22 C 3.914107 4.506184 6.162256 4.777044 2.434725 23 C 5.056853 5.074189 2.788947 5.161919 6.512727 24 C 4.940072 5.572739 7.019718 5.312361 3.585333 25 C 5.598242 3.473862 4.010417 6.515964 6.180198 26 C 6.159295 6.718133 8.317146 6.569324 4.720261 27 C 5.225281 5.824806 7.024852 5.364722 4.127770 28 C 7.354422 7.857713 9.422517 7.643573 5.971444 29 C 6.588665 7.106535 8.299092 6.631759 5.513415 30 C 7.537546 8.025957 9.413678 7.669448 6.301437 31 C 8.921465 9.363932 10.722262 8.981455 7.721573 32 H 1.095000 2.806528 2.643494 2.158914 2.117171 33 H 2.859296 1.092727 3.455216 4.189766 2.642458 34 H 2.721668 1.089877 2.897590 4.203657 3.033474 35 H 2.160570 4.172306 3.509985 1.090488 2.737919 36 H 2.170087 4.239845 2.691049 1.092346 3.443581 37 H 2.162239 4.697343 4.010148 1.092017 2.722412 38 H 3.227534 2.450010 2.685873 3.766373 3.750271 39 H 3.735142 3.917184 2.133574 3.577558 4.908437 40 H 5.159407 5.044436 3.426073 5.645832 6.479891 41 H 5.604100 5.735654 3.423559 5.339449 6.999106 42 H 4.942031 2.860811 3.752172 6.229894 5.528789 43 H 4.948865 5.363895 7.158943 5.825758 3.494289 44 H 6.457708 4.456957 4.797634 7.243141 7.037791 45 H 6.334164 6.888215 8.583661 6.863393 4.839140 46 H 4.580956 5.215777 6.173696 4.623152 3.728036 47 H 8.291599 8.765729 10.410330 8.612340 6.866424 48 H 7.060420 7.543690 8.550374 6.972377 6.151252 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634391 6.767532 0.000000 19 C 1.383898 2.789576 7.991733 0.000000 20 C 2.756181 1.392118 8.106943 2.428080 0.000000 21 C 3.402197 4.185277 6.870057 4.129286 4.805062 22 C 6.652232 7.247116 1.368376 8.007852 8.521471 23 C 2.362379 2.386048 8.617153 1.386679 1.385388 24 C 7.910955 7.745822 1.475049 9.258207 9.116986 25 C 4.534346 4.153447 7.384623 5.130875 4.785812 26 C 9.125859 9.106626 2.508048 10.487336 10.473701 27 C 8.099369 7.516264 2.484402 9.395491 8.888579 28 C 10.321859 10.101042 3.778909 11.674743 11.479475 29 C 9.422866 8.687805 3.763821 10.700631 10.047414 30 C 10.454213 9.913496 4.266660 11.770976 11.286185 31 C 11.808213 11.139203 5.704584 13.109523 12.500516 32 H 2.765970 3.846696 4.315001 3.985937 4.811607 33 H 4.123123 4.470999 3.659926 5.449164 5.722598 34 H 2.942013 4.210109 4.680984 4.229864 5.209913 35 H 4.551380 3.774402 4.071544 5.567521 4.933423 36 H 3.381094 2.958837 5.335374 4.156162 3.803255 37 H 4.574332 4.589682 4.290023 5.532020 5.540566 38 H 3.962661 2.851393 4.917990 5.012562 4.165431 39 H 3.355069 1.083638 6.547200 3.873179 2.148339 40 H 2.153589 3.872211 8.656517 1.082680 3.413398 41 H 3.839221 2.167388 8.869626 3.400563 1.083203 42 H 3.335639 4.693700 7.095189 3.997636 5.204945 43 H 7.567791 8.282198 2.213698 8.914905 9.544980 44 H 5.408590 4.672736 8.125227 5.877532 5.188361 45 H 9.249280 9.498274 2.735437 10.614122 10.840240 46 H 7.330710 6.551191 2.673450 8.581902 7.912502 47 H 11.257871 11.134440 4.655177 12.619698 12.511564 48 H 9.762060 8.771696 4.633884 10.984136 10.096379 21 22 23 24 25 21 C 0.000000 22 C 6.837871 0.000000 23 C 4.756560 8.826166 0.000000 24 C 7.934647 2.536665 9.768403 0.000000 25 C 2.091538 7.702371 5.217786 8.163029 0.000000 26 C 9.018468 3.022541 11.072199 1.401372 9.328447 27 C 8.100416 3.766770 9.714173 1.400862 7.980716 28 C 10.094810 4.404342 12.174983 2.421967 10.202632 29 C 9.281234 4.948095 10.949009 2.422038 8.982168 30 C 10.212614 5.203000 12.118554 2.791750 10.044461 31 C 11.474968 6.616745 13.395576 4.229690 11.163429 32 H 4.769748 4.230472 4.838686 5.697224 5.924841 33 H 3.245707 3.817322 6.102036 4.692650 3.888688 34 H 2.642737 4.444956 5.188069 5.972193 4.134700 35 H 6.321355 4.870062 5.694035 4.863549 6.510886 36 H 5.984511 5.798453 4.302463 6.375386 6.461764 37 H 6.875137 4.677781 5.930631 5.330811 7.535797 38 H 3.770859 5.622321 5.056936 5.623170 3.250981 39 H 4.680474 7.217193 3.372251 7.354258 4.237972 40 H 4.581464 8.524550 2.163062 9.986882 5.829556 41 H 5.641824 9.388838 2.141545 9.781187 5.300014 42 H 1.081185 6.862059 4.882277 8.273859 3.152456 43 H 7.557643 1.079924 9.796790 2.941682 8.488423 44 H 3.135883 8.551710 5.751236 8.775075 1.080506 45 H 9.163022 2.726910 11.317282 2.162002 9.694911 46 H 7.455080 4.031129 8.803377 2.146701 7.219005 47 H 10.969244 5.068131 13.169621 3.406308 11.139383 48 H 9.610429 5.890345 11.100777 3.406714 9.086368 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428623 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805501 6.152576 8.075687 7.531594 8.391775 33 H 5.792791 4.971827 6.892251 6.216147 7.073169 34 H 7.003038 6.439827 8.235432 7.761106 8.568351 35 H 6.183937 4.662547 7.124388 5.845907 6.978398 36 H 7.651117 6.349491 8.708786 7.585042 8.678882 37 H 6.461454 5.534643 7.555091 6.775389 7.690727 38 H 6.962070 5.267348 7.824881 6.357313 7.560821 39 H 8.745060 6.945582 9.631547 8.025193 9.310960 40 H 11.157799 10.230877 12.393572 11.562853 12.578080 41 H 11.162444 9.422365 12.094514 10.502158 11.793642 42 H 9.287919 8.600981 10.443875 9.836486 10.691986 43 H 2.916070 4.304256 4.246746 5.302424 5.276878 44 H 9.947210 8.448770 10.720581 9.341273 10.442480 45 H 1.084502 3.404054 2.133945 3.875359 3.386129 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801001 0.000000 33 H 8.398801 3.329131 0.000000 34 H 9.947044 2.562110 1.782536 0.000000 35 H 8.226981 3.061649 4.269688 4.699718 0.000000 36 H 9.963458 2.502372 4.748012 4.521815 1.777477 37 H 9.003330 2.488085 4.909183 4.831481 1.774751 38 H 8.741302 4.038721 2.568068 3.507124 3.450723 39 H 10.467950 4.301121 4.513794 4.670725 3.444628 40 H 13.943120 4.520728 6.127511 4.696249 6.453642 41 H 12.943854 5.785814 6.577192 6.217338 5.484632 42 H 12.001036 4.678429 3.636431 2.534644 6.707201 43 H 6.618939 5.166553 4.632216 5.206797 5.932660 44 H 11.473341 6.864982 4.778315 5.186496 7.124833 45 H 4.587346 6.825787 5.997222 7.007025 6.639360 46 H 4.600687 5.592668 4.468302 5.939978 3.822163 47 H 2.674367 8.951042 7.786921 9.075482 8.139109 48 H 2.673183 8.068030 6.701835 8.301000 6.074287 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963861 4.801256 0.000000 39 H 3.095682 4.632757 2.389816 0.000000 40 H 4.975372 6.200852 5.988330 4.955794 0.000000 41 H 4.460535 6.230187 4.724687 2.501780 4.297672 42 H 6.205207 6.991481 4.582164 5.346222 4.212589 43 H 6.842698 5.654909 6.600653 8.272152 9.365470 44 H 7.148551 8.296899 3.768023 4.598823 6.604868 45 H 7.950844 6.661178 7.482113 9.248869 11.196770 46 H 5.533424 4.945336 4.346093 5.923707 9.468914 47 H 9.689059 8.460610 8.859133 10.691146 13.301409 48 H 7.840539 7.199121 6.449839 8.003821 11.902906 41 42 43 44 45 41 H 0.000000 42 H 6.127867 0.000000 43 H 10.431222 7.513314 0.000000 44 H 5.502839 4.168891 9.341073 0.000000 45 H 11.600602 9.310723 2.267022 10.392979 0.000000 46 H 8.400495 8.022980 4.774096 7.655441 4.295418 47 H 13.147644 11.271522 4.702699 11.667832 2.461243 48 H 10.446537 10.256177 6.322301 9.330976 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617380 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6561729630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2308 2046. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000760 -0.000003155 -0.000001987 2 9 0.000000502 -0.000002416 -0.000000150 3 9 -0.000000311 0.000001274 0.000000634 4 8 -0.000000299 0.000001417 0.000000661 5 7 0.000000092 -0.000001143 0.000003148 6 7 0.000000179 -0.000000168 -0.000001540 7 7 -0.000000330 0.000000226 0.000003958 8 7 -0.000000056 -0.000001249 0.000005294 9 7 -0.000000548 0.000002740 -0.000001088 10 6 -0.000000057 0.000000016 0.000000240 11 6 0.000000202 -0.000000467 -0.000001567 12 6 0.000000194 -0.000001399 0.000001487 13 6 -0.000000103 0.000000338 0.000000353 14 6 -0.000000040 0.000001019 -0.000002725 15 6 0.000000325 -0.000001098 -0.000001652 16 6 0.000000175 -0.000000873 0.000000162 17 6 -0.000000415 0.000001912 0.000000690 18 6 0.000000337 -0.000001123 -0.000001698 19 6 0.000000131 -0.000000603 0.000000274 20 6 -0.000000510 0.000002258 0.000000746 21 6 0.000000141 -0.000001994 0.000003886 22 6 0.000000686 -0.000002758 -0.000001971 23 6 -0.000000240 0.000000992 0.000000524 24 6 0.000000166 -0.000000313 -0.000001576 25 6 -0.000000342 0.000000122 0.000005257 26 6 0.000000317 -0.000001142 -0.000002028 27 6 -0.000000207 0.000001330 -0.000001032 28 6 0.000000160 -0.000000430 -0.000001741 29 6 -0.000000527 0.000002146 -0.000001002 30 6 -0.000000310 0.000001239 -0.000001284 31 6 -0.000000056 0.000002174 -0.000001353 32 1 0.000000402 -0.000001420 -0.000001903 33 1 0.000000205 -0.000001442 0.000001587 34 1 0.000000467 -0.000002590 0.000001050 35 1 -0.000000260 0.000002009 -0.000002401 36 1 -0.000000142 0.000001482 -0.000002697 37 1 0.000000106 0.000000658 -0.000004021 38 1 -0.000000452 0.000001533 0.000001881 39 1 -0.000000646 0.000002903 0.000000824 40 1 0.000000311 -0.000001595 0.000000076 41 1 -0.000000771 0.000003475 0.000001001 42 1 0.000000436 -0.000003136 0.000003463 43 1 0.000000888 -0.000003745 -0.000002068 44 1 -0.000000600 0.000001029 0.000006226 45 1 0.000000650 -0.000002411 -0.000002447 46 1 -0.000000340 0.000001979 -0.000000746 47 1 0.000000369 -0.000001011 -0.000002205 48 1 -0.000000641 0.000003409 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001711 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 0.000000043 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 18 46 DE= -1.55D-11 DEPred=-1.21D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00250 0.00370 0.00481 0.00568 Eigenvalues --- 0.00850 0.00951 0.01260 0.01470 0.01509 Eigenvalues --- 0.01591 0.01828 0.01934 0.02092 0.02106 Eigenvalues --- 0.02149 0.02154 0.02186 0.02190 0.02194 Eigenvalues --- 0.02200 0.02209 0.02217 0.02235 0.02238 Eigenvalues --- 0.02271 0.02274 0.02283 0.02307 0.02478 Eigenvalues --- 0.02504 0.02586 0.02818 0.02842 0.04063 Eigenvalues --- 0.04886 0.05109 0.05343 0.05638 0.05689 Eigenvalues --- 0.05721 0.05840 0.06702 0.06960 0.07045 Eigenvalues --- 0.07808 0.08454 0.08666 0.09235 0.12352 Eigenvalues --- 0.14090 0.14956 0.15581 0.15953 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16030 0.16047 0.16090 0.16289 0.17259 Eigenvalues --- 0.17600 0.19680 0.20515 0.20629 0.22103 Eigenvalues --- 0.22465 0.22749 0.23224 0.23792 0.24091 Eigenvalues --- 0.24273 0.24495 0.24903 0.24964 0.25010 Eigenvalues --- 0.25375 0.25966 0.26040 0.26968 0.27824 Eigenvalues --- 0.28369 0.28959 0.29840 0.31020 0.31622 Eigenvalues --- 0.32617 0.33734 0.33995 0.34126 0.34557 Eigenvalues --- 0.34572 0.34642 0.34869 0.34952 0.35135 Eigenvalues --- 0.35475 0.35499 0.35540 0.35619 0.35655 Eigenvalues --- 0.35685 0.35747 0.35910 0.36165 0.36390 Eigenvalues --- 0.37219 0.40067 0.40788 0.41955 0.42475 Eigenvalues --- 0.42889 0.43383 0.44240 0.45965 0.46077 Eigenvalues --- 0.46609 0.46783 0.47309 0.47505 0.47675 Eigenvalues --- 0.48094 0.49233 0.49540 0.50209 0.52448 Eigenvalues --- 0.52910 0.53333 0.55047 0.56594 0.60428 Eigenvalues --- 0.63578 0.65940 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.86475019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40371372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 0.00000 0.00000 0.00000 3.29672 R2 3.24140 -0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 -0.00000 0.00000 0.00000 0.00000 2.55381 R4 2.53299 0.00000 0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 0.00000 0.00000 0.00000 0.00000 2.74180 R9 2.53493 0.00000 0.00000 0.00000 0.00000 2.53493 R10 2.44974 0.00000 0.00000 0.00000 0.00000 2.44974 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 0.00000 0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R41 2.64725 0.00000 0.00000 -0.00000 -0.00000 2.64725 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04759 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71731 0.00000 0.00000 0.00000 0.00000 2.71731 A1 1.56115 -0.00000 0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 -0.00000 0.00000 0.00000 0.00000 1.87578 A3 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26352 0.00000 0.00000 -0.00000 -0.00000 2.26352 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92930 0.00000 0.00000 -0.00000 -0.00000 1.92930 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94882 0.00000 0.00000 -0.00000 -0.00000 1.94882 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A19 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92745 -0.00000 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0.00000 2.10963 A59 2.25227 -0.00000 0.00000 -0.00000 -0.00000 2.25227 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13464 -0.00000 0.00000 -0.00000 -0.00000 2.13464 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08540 -0.00000 0.00000 -0.00000 -0.00000 2.08540 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A77 2.09385 -0.00000 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-0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000426 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.940468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757952 -1.550521 2.613078 2 9 0 -3.555521 -0.924549 1.740355 3 9 0 -6.938719 -0.986784 -1.491385 4 8 0 -0.783475 0.306963 -1.221706 5 7 0 -2.203988 2.004677 0.784561 6 7 0 1.569256 -1.036869 0.238647 7 7 0 -1.994825 2.742643 -0.325221 8 7 0 -3.829982 3.466251 0.764759 9 7 0 8.696969 0.780132 -1.731257 10 6 0 -1.506690 -0.179428 -0.116600 11 6 0 -0.867541 -1.537764 0.291082 12 6 0 -1.387910 0.834113 1.047052 13 6 0 -2.976265 -0.397497 -0.489791 14 6 0 -0.783519 -2.491118 -0.903605 15 6 0 0.498782 -1.349404 0.899648 16 6 0 -3.934640 -0.764476 0.453117 17 6 0 -3.420266 -0.237443 -1.803046 18 6 0 2.669185 -0.932592 1.066594 19 6 0 -5.270053 -0.968608 0.152823 20 6 0 -4.752014 -0.433248 -2.158151 21 6 0 -3.306860 2.438556 1.412937 22 6 0 2.416322 -1.173633 2.389625 23 6 0 -5.651793 -0.795563 -1.168997 24 6 0 3.973978 -0.574157 0.479392 25 6 0 -2.993689 3.608020 -0.292586 26 6 0 5.158160 -0.666463 1.223054 27 6 0 4.034380 -0.131981 -0.848481 28 6 0 6.375434 -0.317000 0.660504 29 6 0 5.247202 0.218492 -1.422416 30 6 0 6.421087 0.127650 -0.666464 31 6 0 7.681758 0.489059 -1.256181 32 1 0 -1.519413 -1.969316 1.057795 33 1 0 -0.343609 1.144383 1.132011 34 1 0 -1.719040 0.407388 1.993673 35 1 0 -0.125273 -2.073297 -1.666035 36 1 0 -1.773607 -2.651053 -1.336465 37 1 0 -0.383527 -3.455327 -0.582966 38 1 0 -1.026642 1.241785 -1.341636 39 1 0 -2.695058 0.039539 -2.559105 40 1 0 -5.980302 -1.249206 0.920292 41 1 0 -5.093565 -0.310015 -3.178683 42 1 0 -3.674939 1.985498 2.323002 43 1 0 3.095633 -1.143300 3.228584 44 1 0 -3.115226 4.364788 -1.054180 45 1 0 5.135419 -1.025014 2.246318 46 1 0 3.117532 -0.064724 -1.422004 47 1 0 7.289630 -0.391632 1.238383 48 1 0 5.290871 0.562860 -2.449548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445169 0.000000 3 F 8.740890 4.679107 0.000000 4 O 4.531205 4.239654 6.295517 0.000000 5 N 4.975540 3.364602 6.045365 2.987507 0.000000 6 N 2.561245 5.341449 8.682232 3.077963 4.877130 7 N 5.885800 4.488950 6.301639 2.864192 1.349059 8 N 7.045100 4.506245 5.880812 4.817505 2.186423 9 N 9.345223 12.848406 15.737035 9.505911 11.254320 10 C 3.802584 2.863773 5.661166 1.407436 2.463459 11 C 2.834441 3.114749 6.351375 2.387176 3.818181 12 C 3.569824 2.876125 6.369521 2.406345 1.450898 13 C 4.990153 2.363656 4.129345 2.416670 2.826805 14 C 3.953216 4.138678 6.363567 2.816105 5.007975 15 C 1.744551 4.162290 7.820802 2.981254 4.309068 16 C 5.225296 1.351420 3.585387 3.725971 3.282259 17 C 6.219633 3.611939 3.610839 2.754451 3.633475 18 C 2.535007 6.261068 9.942736 4.323618 5.696921 19 C 6.536690 2.337054 2.342690 4.862694 4.317438 20 C 7.373781 4.107471 2.352160 4.144170 4.592980 21 C 5.820289 3.388142 5.775677 4.225223 1.341430 22 C 1.715275 6.012196 10.129854 5.047037 5.833109 23 C 7.480566 3.588220 1.340402 4.991879 4.852328 24 C 3.981046 7.642392 11.096899 5.128690 6.701550 25 C 7.009154 4.999268 6.173541 4.079864 2.086763 26 C 4.698463 8.732837 12.401825 6.498264 7.844010 27 C 4.972890 8.058339 11.025103 4.852184 6.793333 28 C 6.073733 10.007949 13.503552 7.428460 8.888873 29 C 6.290310 9.423248 12.245576 6.034665 7.973798 30 C 6.755943 10.316618 13.431563 7.228151 8.945425 31 C 8.189636 11.715543 14.696659 8.467261 10.207336 32 H 2.789388 2.388129 6.068983 3.304418 4.041772 33 H 3.266421 3.868713 7.410773 2.536679 2.078903 34 H 3.217539 2.282737 6.429183 3.350229 2.061180 35 H 4.400476 4.968875 6.901743 2.509241 5.191950 36 H 4.818594 3.952576 5.428828 3.121440 5.134180 37 H 3.891780 4.675917 7.063248 3.837026 5.915729 38 H 5.159604 4.537279 6.319937 0.973348 2.547324 39 H 6.418960 4.489456 4.494666 2.348255 3.909350 40 H 6.954162 2.580207 2.608374 5.832394 4.986654 41 H 8.326079 5.190392 2.590287 4.773604 5.423537 42 H 5.677860 2.970203 5.834061 4.872679 2.128583 43 H 2.451414 6.819129 11.090123 6.079130 6.630912 44 H 7.964996 5.998364 6.591629 4.683062 3.127530 45 H 4.424126 8.706235 12.639490 6.988180 8.073579 46 H 4.904804 7.434342 10.098673 3.923790 6.121269 47 H 6.774632 10.869833 14.500061 8.468477 9.801890 48 H 7.116455 9.900824 12.364560 6.202480 8.289223 6 7 8 9 10 6 N 0.000000 7 N 5.225450 0.000000 8 N 7.050295 2.253768 0.000000 9 N 7.614874 10.960969 13.052580 0.000000 10 C 3.212919 2.969899 4.411968 10.375092 0.000000 11 C 2.488297 4.469059 5.834432 10.047007 1.555568 12 C 3.591507 2.427749 3.601605 10.460722 1.547727 13 C 4.647706 3.294054 4.151058 11.797985 1.531821 14 C 2.992513 5.403152 6.895986 10.063088 2.546815 15 C 1.296347 4.946031 6.476645 8.869434 2.534467 16 C 5.514804 4.082718 4.243481 12.911811 2.561601 17 C 5.450039 3.618945 4.525355 12.160099 2.551321 18 C 1.380657 6.098974 7.853668 6.862622 4.405126 19 C 6.840188 4.972829 4.702791 14.201604 3.854646 20 C 6.787301 4.587811 4.959802 13.510355 3.842458 21 C 6.101970 2.198886 1.322857 12.519115 3.526178 22 C 2.315800 6.493522 7.948902 7.761791 4.760213 23 C 7.360926 5.157933 5.022098 14.445965 4.320768 24 C 2.460640 6.875694 8.792504 5.387737 5.527091 25 C 6.532814 1.321995 1.355531 12.113554 4.072701 26 C 3.739852 8.073682 9.903336 4.831539 6.815578 27 C 2.842095 6.699893 8.797614 4.832286 5.589397 28 C 4.878066 8.966287 10.884594 3.509095 7.921534 29 C 4.226388 7.747395 9.885695 3.508805 6.890469 30 C 5.071055 8.819422 10.875619 2.595988 7.952754 31 C 6.475002 9.979057 12.061013 1.158048 9.282946 32 H 3.328714 4.933691 5.913543 10.941332 2.140809 33 H 3.035623 2.721116 4.204848 9.490154 2.159690 34 H 3.997359 3.302536 3.914455 11.068301 2.200613 35 H 2.751986 5.337254 7.093675 9.272446 2.809947 36 H 4.032530 5.492131 6.787137 11.025509 2.769160 37 H 3.215174 6.409176 7.848736 10.085291 3.494353 38 H 3.798453 2.055006 4.152573 9.742358 1.936752 39 H 5.212528 3.575939 4.906983 11.446051 2.725068 40 H 7.583241 5.776693 5.184939 15.052282 4.715164 41 H 7.523273 5.202227 5.604245 13.909072 4.717953 42 H 6.401626 3.226320 2.155178 13.074939 3.916614 43 H 3.358702 7.324128 8.676552 7.724932 5.770674 44 H 7.265925 2.101911 2.150996 12.362691 4.910839 45 H 4.092482 8.464540 10.136317 5.635982 7.100424 46 H 2.469815 5.934681 8.094299 5.651507 4.806315 47 H 5.842815 9.923187 11.779362 3.488897 8.902599 48 H 4.861682 7.895922 10.097100 3.487786 7.224990 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521247 2.530142 0.000000 14 C 1.530758 3.902245 3.059841 0.000000 15 C 1.507538 2.889477 3.861685 2.489886 0.000000 16 C 3.167227 3.064976 1.393640 3.840775 4.494080 17 C 3.548607 3.660842 1.395491 3.583362 4.888758 18 C 3.670978 4.425115 5.880456 4.269878 2.216360 19 C 4.441302 4.372697 2.449609 4.854180 5.829426 20 C 4.723116 4.816298 2.436799 4.643024 6.144944 21 C 4.797912 2.527939 3.431161 6.002941 5.393979 22 C 3.914107 4.506188 6.162257 4.777040 2.434725 23 C 5.056852 5.074190 2.788947 5.161921 6.512726 24 C 4.940071 5.572729 7.019715 5.312363 3.585333 25 C 5.598238 3.473862 4.010406 6.515956 6.180196 26 C 6.159286 6.718165 8.317154 6.569292 4.720255 27 C 5.225290 5.824741 7.024834 5.364766 4.127775 28 C 7.354415 7.857735 9.422522 7.643549 5.971439 29 C 6.588672 7.106475 8.299075 6.631799 5.513418 30 C 7.537546 8.025937 9.413672 7.669455 6.301436 31 C 8.921465 9.363911 10.722256 8.981463 7.721573 32 H 1.095000 2.806532 2.643492 2.158913 2.117171 33 H 2.859297 1.092727 3.455215 4.189764 2.642458 34 H 2.721669 1.089877 2.897593 4.203660 3.033469 35 H 2.160570 4.172305 3.509987 1.090488 2.737919 36 H 2.170087 4.239846 2.691051 1.092346 3.443580 37 H 2.162238 4.697343 4.010149 1.092017 2.722412 38 H 3.227534 2.450009 2.685874 3.766371 3.750271 39 H 3.735140 3.917187 2.133574 3.577553 4.908437 40 H 5.159408 5.044437 3.426073 5.645839 6.479891 41 H 5.604098 5.735655 3.423559 5.339446 6.999104 42 H 4.942020 2.860810 3.752148 6.229879 5.528784 43 H 4.948866 5.363898 7.158944 5.825755 3.494289 44 H 6.457703 4.456956 4.797625 7.243133 7.037789 45 H 6.334145 6.888282 8.583676 6.863331 4.839128 46 H 4.580973 5.215665 6.173664 4.623238 3.728046 47 H 8.291589 8.765773 10.410342 8.612300 6.866418 48 H 7.060433 7.543601 8.550349 6.972442 6.151259 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634389 6.767531 0.000000 19 C 1.383898 2.789577 7.991731 0.000000 20 C 2.756181 1.392118 8.106943 2.428080 0.000000 21 C 3.402172 4.185257 6.870058 4.129259 4.805039 22 C 6.652232 7.247117 1.368376 8.007851 8.521472 23 C 2.362379 2.386048 8.617152 1.386679 1.385388 24 C 7.910951 7.745821 1.475048 9.258204 9.116985 25 C 4.534334 4.153437 7.384623 5.130862 4.785800 26 C 9.125865 9.106631 2.508047 10.487340 10.473705 27 C 8.099351 7.516253 2.484401 9.395479 8.888572 28 C 10.321864 10.101047 3.778908 11.674746 11.479479 29 C 9.422849 8.687794 3.763820 10.700619 10.047408 30 C 10.454207 9.913493 4.266659 11.770972 11.286183 31 C 11.808207 11.139201 5.704583 13.109519 12.500515 32 H 2.765971 3.846692 4.315000 3.985936 4.811603 33 H 4.123124 4.470998 3.659922 5.449164 5.722597 34 H 2.942017 4.210113 4.680975 4.229869 5.209918 35 H 4.551384 3.774402 4.071543 5.567526 4.933424 36 H 3.381101 2.958834 5.335373 4.156168 3.803253 37 H 4.574336 4.589679 4.290022 5.532024 5.540564 38 H 3.962661 2.851395 4.917990 5.012562 4.165433 39 H 3.355069 1.083638 6.547200 3.873179 2.148339 40 H 2.153589 3.872211 8.656516 1.082680 3.413398 41 H 3.839221 2.167388 8.869626 3.400563 1.083203 42 H 3.335607 4.693676 7.095189 3.997600 5.204916 43 H 7.567791 8.282199 2.213697 8.914905 9.544981 44 H 5.408580 4.672727 8.125227 5.877521 5.188350 45 H 9.249293 9.498283 2.735435 10.614130 10.840244 46 H 7.330680 6.551170 2.673449 8.581880 7.912489 47 H 11.257882 11.134449 4.655176 12.619706 12.511570 48 H 9.762036 8.771680 4.633883 10.984118 10.096370 21 22 23 24 25 21 C 0.000000 22 C 6.837882 0.000000 23 C 4.756534 8.826166 0.000000 24 C 7.934642 2.536663 9.768401 0.000000 25 C 2.091538 7.702381 5.217773 8.163022 0.000000 26 C 9.018523 3.022546 11.072202 1.401371 9.328505 27 C 8.100338 3.766761 9.714165 1.400862 7.980625 28 C 10.094853 4.404345 12.174986 2.421967 10.202677 29 C 9.281158 4.948087 10.949001 2.422038 8.982077 30 C 10.212597 5.202996 12.118552 2.791749 10.044439 31 C 11.474949 6.616741 13.395575 4.229689 11.163404 32 H 4.769740 4.230472 4.838683 5.697224 5.924836 33 H 3.245714 3.817331 6.102036 4.692637 3.888689 34 H 2.642739 4.444954 5.188075 5.972179 4.134701 35 H 6.321343 4.870060 5.694038 4.863551 6.510878 36 H 5.984496 5.798450 4.302466 6.375387 6.461754 37 H 6.875126 4.677775 5.930632 5.330815 7.535790 38 H 3.770852 5.622327 5.056937 5.623165 3.250976 39 H 4.680460 7.217196 3.372251 7.354259 4.237965 40 H 4.581438 8.524549 2.163062 9.986880 5.829543 41 H 5.641803 9.388839 2.141545 9.781187 5.300003 42 H 1.081185 6.862070 4.882244 8.273854 3.152456 43 H 7.557657 1.079924 9.796790 2.941678 8.488434 44 H 3.135883 8.551720 5.751224 8.775068 1.080506 45 H 9.163128 2.726924 11.317286 2.162001 9.695021 46 H 7.454939 4.031116 8.803363 2.146701 7.218840 47 H 10.969322 5.068138 13.169627 3.406308 11.139467 48 H 9.610307 5.890335 11.100767 3.406714 9.086221 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385765 2.791380 0.000000 29 C 2.790984 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400229 1.399186 0.000000 31 C 3.721611 3.722268 2.455584 2.455178 1.437940 32 H 6.805492 6.152585 8.075680 7.531603 8.391775 33 H 5.792832 4.971744 6.892278 6.216071 7.073144 34 H 7.003062 6.439766 8.235446 7.761049 8.568328 35 H 6.183905 4.662597 7.124363 5.845950 6.978405 36 H 7.651087 6.349532 8.708763 7.585080 8.678889 37 H 6.461406 5.534711 7.555056 6.775451 7.690739 38 H 6.962099 5.267293 7.824903 6.357262 7.560809 39 H 8.745067 6.945573 9.631554 8.025185 9.310959 40 H 11.157803 10.230865 12.393575 11.562840 12.578075 41 H 11.162446 9.422362 12.094517 10.502155 11.793643 42 H 9.287971 8.600908 10.443917 9.836416 10.691971 43 H 2.916083 4.304239 4.246751 5.302408 5.276870 44 H 9.947270 8.448674 10.720629 9.341176 10.442458 45 H 1.084502 3.404054 2.133946 3.875360 3.386130 46 H 3.394493 1.083541 3.874843 2.148420 3.394308 47 H 2.149171 3.875446 1.084098 3.409343 2.156957 48 H 3.875159 2.150579 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801002 0.000000 33 H 8.398775 3.329136 0.000000 34 H 9.947020 2.562116 1.782536 0.000000 35 H 8.226990 3.061649 4.269683 4.699718 0.000000 36 H 9.963467 2.502371 4.748010 4.521820 1.777477 37 H 9.003344 2.488084 4.909182 4.831483 1.774751 38 H 8.741289 4.038721 2.568064 3.507124 3.450720 39 H 10.467950 4.301117 4.513793 4.670730 3.444625 40 H 13.943115 4.520729 6.127512 4.696254 6.453649 41 H 12.943856 5.785809 6.577191 6.217343 5.484632 42 H 12.001018 4.678417 3.636440 2.534646 6.707187 43 H 6.618931 5.166554 4.632224 5.206795 5.932658 44 H 11.473314 6.864978 4.778315 5.186498 7.124824 45 H 4.587348 6.825767 5.997309 7.007083 6.639299 46 H 4.600688 5.592686 4.468157 5.939879 3.822264 47 H 2.674366 8.951031 7.786976 9.075518 8.139068 48 H 2.673183 8.068045 6.701723 8.300918 6.074358 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963858 4.801254 0.000000 39 H 3.095675 4.632751 2.389820 0.000000 40 H 4.975380 6.200858 5.988330 4.955794 0.000000 41 H 4.460532 6.230183 4.724689 2.501779 4.297671 42 H 6.205189 6.991467 4.582156 5.346204 4.212552 43 H 6.842696 5.654904 6.600659 8.272155 9.365470 44 H 7.148541 8.296891 3.768017 4.598817 6.604856 45 H 7.950785 6.661084 7.482166 9.248878 11.196779 46 H 5.533503 4.945461 4.345987 5.923688 9.468893 47 H 9.689020 8.460548 8.859173 10.691157 13.301418 48 H 7.840602 7.199218 6.449759 8.003807 11.902888 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.431222 7.513328 0.000000 44 H 5.502829 4.168891 9.341084 0.000000 45 H 11.600603 9.310826 2.267061 10.393094 0.000000 46 H 8.400488 8.022851 4.774073 7.655269 4.295418 47 H 13.147649 11.271598 4.702714 11.667922 2.461246 48 H 10.446533 10.256066 6.322281 9.330818 4.959503 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484575 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894088 0.0617382 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6573194556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1623 869. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000003292 -0.000002207 2 9 0.000000508 -0.000002429 -0.000000158 3 9 -0.000000409 0.000001269 0.000000598 4 8 -0.000000256 0.000001480 0.000000509 5 7 -0.000000413 -0.000001183 0.000002838 6 7 0.000000084 -0.000000297 -0.000001280 7 7 -0.000000035 0.000000154 0.000003810 8 7 -0.000000028 -0.000001307 0.000005208 9 7 -0.000000614 0.000002712 -0.000001066 10 6 0.000000163 -0.000000044 0.000000418 11 6 0.000000121 -0.000000135 -0.000001463 12 6 0.000000389 -0.000001283 0.000001455 13 6 -0.000000359 0.000000319 0.000000173 14 6 -0.000000038 0.000000814 -0.000002808 15 6 0.000000478 -0.000001018 -0.000001675 16 6 0.000000300 -0.000000900 0.000000365 17 6 -0.000000469 0.000001923 0.000000611 18 6 0.000000244 -0.000001049 -0.000001706 19 6 -0.000000056 -0.000000589 0.000000017 20 6 -0.000000591 0.000002215 0.000000723 21 6 0.000000504 -0.000001893 0.000004098 22 6 0.000000844 -0.000002758 -0.000001866 23 6 -0.000000019 0.000001008 0.000000654 24 6 0.000000180 -0.000000383 -0.000001564 25 6 -0.000000430 0.000000036 0.000005572 26 6 0.000000520 -0.000001026 -0.000002105 27 6 -0.000000187 0.000001393 -0.000001311 28 6 -0.000000077 -0.000000409 -0.000001777 29 6 -0.000000313 0.000002001 -0.000000738 30 6 -0.000000070 0.000001354 -0.000001520 31 6 -0.000000367 0.000002099 -0.000001227 32 1 0.000000393 -0.000001441 -0.000001828 33 1 0.000000170 -0.000001421 0.000001687 34 1 0.000000377 -0.000002647 0.000000983 35 1 -0.000000263 0.000002026 -0.000002362 36 1 -0.000000153 0.000001480 -0.000002706 37 1 0.000000088 0.000000672 -0.000004056 38 1 -0.000000470 0.000001597 0.000001887 39 1 -0.000000588 0.000002950 0.000000904 40 1 0.000000381 -0.000001613 0.000000150 41 1 -0.000000775 0.000003498 0.000000997 42 1 0.000000278 -0.000003151 0.000003423 43 1 0.000000943 -0.000003718 -0.000002073 44 1 -0.000000608 0.000001020 0.000006238 45 1 0.000000646 -0.000002364 -0.000002333 46 1 -0.000000282 0.000001939 -0.000000762 47 1 0.000000351 -0.000000983 -0.000002136 48 1 -0.000000689 0.000003375 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000071 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 18 47 DE= 2.05D-11 DEPred=-3.94D-11 R=-5.19D-01 Trust test=-5.19D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00259 0.00329 0.00466 0.00561 Eigenvalues --- 0.00814 0.00953 0.01295 0.01480 0.01507 Eigenvalues --- 0.01588 0.01826 0.01932 0.02092 0.02106 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02197 Eigenvalues --- 0.02200 0.02208 0.02216 0.02238 0.02239 Eigenvalues --- 0.02270 0.02275 0.02283 0.02307 0.02476 Eigenvalues --- 0.02505 0.02583 0.02822 0.02847 0.04064 Eigenvalues --- 0.04890 0.05114 0.05345 0.05638 0.05687 Eigenvalues --- 0.05720 0.05831 0.06717 0.07026 0.07152 Eigenvalues --- 0.07828 0.08478 0.08655 0.09223 0.12403 Eigenvalues --- 0.14068 0.14945 0.15470 0.15959 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16028 0.16048 0.16091 0.16295 0.17262 Eigenvalues --- 0.17641 0.19773 0.20399 0.20490 0.22099 Eigenvalues --- 0.22459 0.22744 0.23226 0.23791 0.24096 Eigenvalues --- 0.24282 0.24528 0.24899 0.24966 0.25009 Eigenvalues --- 0.25386 0.25972 0.26070 0.27012 0.27818 Eigenvalues --- 0.28373 0.28997 0.29850 0.30996 0.31647 Eigenvalues --- 0.32566 0.33741 0.34017 0.34133 0.34559 Eigenvalues --- 0.34571 0.34640 0.34896 0.34954 0.35169 Eigenvalues --- 0.35475 0.35499 0.35544 0.35627 0.35656 Eigenvalues --- 0.35688 0.35764 0.35912 0.36171 0.36396 Eigenvalues --- 0.37293 0.40024 0.40864 0.41957 0.42504 Eigenvalues --- 0.42924 0.43365 0.44311 0.46060 0.46085 Eigenvalues --- 0.46580 0.46793 0.47353 0.47516 0.47672 Eigenvalues --- 0.48107 0.49338 0.49587 0.50347 0.52405 Eigenvalues --- 0.52910 0.53370 0.55074 0.56587 0.60463 Eigenvalues --- 0.63575 0.65964 1.29959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.28426498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50773 0.49227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 -0.00000 -0.00000 -0.00000 3.29672 R2 3.24140 0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55381 -0.00000 -0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 0.00000 0.00000 0.00000 2.65967 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 -0.00000 0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 -0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 -0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49984 -0.00000 0.00000 0.00000 0.00000 2.49984 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63710 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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0.00000 -0.82137 D7 1.30070 -0.00000 -0.00000 0.00000 -0.00000 1.30070 D8 3.02895 0.00000 0.00001 0.00001 0.00001 3.02896 D9 0.01401 -0.00000 -0.00000 -0.00000 -0.00000 0.01401 D10 -1.01987 -0.00000 0.00000 0.00000 0.00000 -1.01987 D11 1.05749 0.00000 0.00000 0.00000 0.00001 1.05750 D12 3.12683 -0.00000 0.00000 0.00000 0.00001 3.12684 D13 1.96648 -0.00000 0.00001 0.00001 0.00002 1.96650 D14 -2.23935 0.00000 0.00001 0.00001 0.00002 -2.23932 D15 -0.17001 0.00000 0.00001 0.00001 0.00002 -0.16998 D16 -0.01983 0.00000 0.00000 0.00000 0.00000 -0.01983 D17 3.12896 -0.00000 -0.00000 -0.00000 -0.00000 3.12896 D18 -3.01906 -0.00000 -0.00001 -0.00001 -0.00001 -3.01907 D19 0.12973 -0.00000 -0.00001 -0.00001 -0.00002 0.12971 D20 -0.00439 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D21 3.14034 -0.00000 -0.00000 0.00000 -0.00000 3.14034 D22 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D23 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00406 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00402 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 -0.00000 0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95706 -0.00000 -0.00005 0.00000 -0.00005 -2.95711 D90 0.18460 -0.00000 -0.00005 0.00000 -0.00005 0.18455 D91 0.19269 -0.00000 -0.00005 -0.00000 -0.00005 0.19263 D92 -2.94884 -0.00000 -0.00005 -0.00000 -0.00005 -2.94889 D93 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D94 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02107 D103 0.00805 -0.00000 -0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 -0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00352 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13814 -0.00000 0.00000 0.00000 0.00000 3.13814 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13411 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 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=-3.577129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757952 -1.550526 2.613073 2 9 0 -3.555524 -0.924569 1.740346 3 9 0 -6.938716 -0.986786 -1.491400 4 8 0 -0.783475 0.306973 -1.221701 5 7 0 -2.203997 2.004673 0.784573 6 7 0 1.569256 -1.036867 0.238644 7 7 0 -1.994833 2.742644 -0.325206 8 7 0 -3.829976 3.466263 0.764792 9 7 0 8.696973 0.780118 -1.731265 10 6 0 -1.506692 -0.179425 -0.116599 11 6 0 -0.867541 -1.537762 0.291077 12 6 0 -1.387918 0.834108 1.047060 13 6 0 -2.976266 -0.397496 -0.489794 14 6 0 -0.783519 -2.491112 -0.903613 15 6 0 0.498782 -1.349403 0.899644 16 6 0 -3.934642 -0.764486 0.453109 17 6 0 -3.420265 -0.237431 -1.803049 18 6 0 2.669185 -0.932590 1.066591 19 6 0 -5.270053 -0.968619 0.152811 20 6 0 -4.752012 -0.433238 -2.158158 21 6 0 -3.306858 2.438559 1.412961 22 6 0 2.416322 -1.173635 2.389622 23 6 0 -5.651791 -0.795564 -1.169009 24 6 0 3.973979 -0.574157 0.479388 25 6 0 -2.993690 3.608030 -0.292558 26 6 0 5.158154 -0.666407 1.223070 27 6 0 4.034389 -0.132040 -0.848503 28 6 0 6.375428 -0.316949 0.660519 29 6 0 5.247213 0.218428 -1.422440 30 6 0 6.421090 0.127642 -0.666469 31 6 0 7.681761 0.489047 -1.256187 32 1 0 -1.519412 -1.969318 1.057789 33 1 0 -0.343618 1.144379 1.132027 34 1 0 -1.719053 0.407376 1.993675 35 1 0 -0.125272 -2.073287 -1.666042 36 1 0 -1.773606 -2.651045 -1.336475 37 1 0 -0.383526 -3.455321 -0.582979 38 1 0 -1.026645 1.241796 -1.341626 39 1 0 -2.695056 0.039559 -2.559104 40 1 0 -5.980302 -1.249225 0.920276 41 1 0 -5.093561 -0.309997 -3.178690 42 1 0 -3.674936 1.985500 2.323025 43 1 0 3.095633 -1.143307 3.228581 44 1 0 -3.115225 4.364803 -1.054147 45 1 0 5.135408 -1.024909 2.246351 46 1 0 3.117548 -0.064824 -1.422040 47 1 0 7.289619 -0.391538 1.238413 48 1 0 5.290888 0.562750 -2.449587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445171 0.000000 3 F 8.740892 4.679107 0.000000 4 O 4.531202 4.239655 6.295518 0.000000 5 N 4.975539 3.364608 6.045366 2.987507 0.000000 6 N 2.561244 5.341451 8.682233 3.077964 4.877135 7 N 5.885798 4.488954 6.301638 2.864190 1.349059 8 N 7.045097 4.506266 5.880843 4.817513 2.186423 9 N 9.345225 12.848413 15.737035 9.505915 11.254337 10 C 3.802583 2.863773 5.661166 1.407436 2.463459 11 C 2.834441 3.114746 6.351376 2.387177 3.818180 12 C 3.569823 2.876127 6.369521 2.406345 1.450898 13 C 4.990155 2.363657 4.129345 2.416670 2.826805 14 C 3.953216 4.138671 6.363564 2.816108 5.007975 15 C 1.744551 4.162291 7.820804 2.981253 4.309070 16 C 5.225297 1.351420 3.585387 3.725971 3.282262 17 C 6.219634 3.611939 3.610838 2.754452 3.633473 18 C 2.535007 6.261071 9.942737 4.323617 5.696925 19 C 6.536692 2.337054 2.342690 4.862695 4.317441 20 C 7.373783 4.107472 2.352160 4.144170 4.592979 21 C 5.820287 3.388163 5.775700 4.225229 1.341429 22 C 1.715275 6.012199 10.129856 5.047035 5.833110 23 C 7.480569 3.588220 1.340403 4.991880 4.852329 24 C 3.981047 7.642396 11.096900 5.128691 6.701558 25 C 7.009151 4.999280 6.173556 4.079868 2.086762 26 C 4.698463 8.732835 12.401825 6.498256 7.843992 27 C 4.972892 8.058352 11.025106 4.852198 6.793375 28 C 6.073732 10.007949 13.503551 7.428454 8.888861 29 C 6.290312 9.423261 12.245578 6.034678 7.973838 30 C 6.755944 10.316625 13.431564 7.228154 8.945440 31 C 8.189638 11.715550 14.696659 8.467265 10.207352 32 H 2.789387 2.388124 6.068986 3.304418 4.041770 33 H 3.266414 3.868713 7.410773 2.536683 2.078904 34 H 3.217543 2.282734 6.429177 3.350229 2.061179 35 H 4.400476 4.968869 6.901739 2.509245 5.191952 36 H 4.818594 3.952566 5.428823 3.121443 5.134179 37 H 3.891781 4.675909 7.063244 3.837028 5.915729 38 H 5.159602 4.537281 6.319937 0.973349 2.547324 39 H 6.418960 4.489456 4.494667 2.348254 3.909346 40 H 6.954164 2.580206 2.608374 5.832395 4.986658 41 H 8.326081 5.190392 2.590287 4.773604 5.423535 42 H 5.677860 2.970231 5.834089 4.872687 2.128583 43 H 2.451414 6.819133 11.090126 6.079129 6.630915 44 H 7.964993 5.998375 6.591644 4.683066 3.127529 45 H 4.424125 8.706228 12.639490 6.988167 8.073538 46 H 4.904808 7.434362 10.098677 3.923819 6.121340 47 H 6.774630 10.869829 14.500059 8.468467 9.801863 48 H 7.116458 9.900841 12.364562 6.202501 8.289283 6 7 8 9 10 6 N 0.000000 7 N 5.225454 0.000000 8 N 7.050300 2.253768 0.000000 9 N 7.614875 10.960987 13.052591 0.000000 10 C 3.212921 2.969897 4.411977 10.375097 0.000000 11 C 2.488298 4.469057 5.834441 10.047007 1.555568 12 C 3.591513 2.427750 3.601605 10.460738 1.547727 13 C 4.647708 3.294052 4.151077 11.797988 1.531822 14 C 2.992513 5.403151 6.895999 10.063084 2.546815 15 C 1.296347 4.946031 6.476648 8.869434 2.534467 16 C 5.514806 4.082719 4.243505 12.911815 2.561602 17 C 5.450040 3.618940 4.525376 12.160099 2.551322 18 C 1.380657 6.098977 7.853667 6.862623 4.405127 19 C 6.840189 4.972830 4.702821 14.201607 3.854646 20 C 6.787302 4.587807 4.959828 13.510354 3.842459 21 C 6.101975 2.198887 1.322857 12.519127 3.526187 22 C 2.315800 6.493522 7.948897 7.761793 4.760214 23 C 7.360927 5.157932 5.022127 14.445966 4.320768 24 C 2.460640 6.875701 8.792506 5.387738 5.527094 25 C 6.532818 1.321995 1.355530 12.113569 4.072706 26 C 3.739855 8.073662 9.903306 4.831539 6.815573 27 C 2.842091 6.699938 8.797656 4.832285 5.589411 28 C 4.878068 8.966273 10.884569 3.509095 7.921530 29 C 4.226385 7.747440 9.885736 3.508804 6.890482 30 C 5.071056 8.819437 10.875627 2.595988 7.952759 31 C 6.475002 9.979074 12.061023 1.158048 9.282951 32 H 3.328714 4.933689 5.913551 10.941331 2.140809 33 H 3.035631 2.721120 4.204843 9.490174 2.159691 34 H 3.997368 3.302536 3.914453 11.068320 2.200611 35 H 2.751986 5.337255 7.093687 9.272442 2.809948 36 H 4.032530 5.492129 6.787152 11.025505 2.769159 37 H 3.215174 6.409176 7.848747 10.085284 3.494354 38 H 3.798456 2.055004 4.152579 9.742367 1.936752 39 H 5.212528 3.575930 4.906998 11.446050 2.725068 40 H 7.583241 5.776695 5.184969 15.052285 4.715164 41 H 7.523274 5.202221 5.604270 13.909070 4.717953 42 H 6.401632 3.226320 2.155177 13.074951 3.916625 43 H 3.358701 7.324129 8.676546 7.724936 5.770675 44 H 7.265928 2.101912 2.150995 12.362705 4.910844 45 H 4.092489 8.464496 10.136259 5.635982 7.100413 46 H 2.469807 5.934759 8.094375 5.651507 4.806340 47 H 5.842819 9.923157 11.779318 3.488898 8.902591 48 H 4.861677 7.895990 10.097167 3.487786 7.225008 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521247 2.530142 0.000000 14 C 1.530758 3.902244 3.059839 0.000000 15 C 1.507538 2.889479 3.861687 2.489886 0.000000 16 C 3.167226 3.064976 1.393640 3.840769 4.494081 17 C 3.548609 3.660840 1.395491 3.583363 4.888759 18 C 3.670979 4.425121 5.880457 4.269878 2.216360 19 C 4.441301 4.372697 2.449609 4.854174 5.829427 20 C 4.723118 4.816296 2.436799 4.643024 6.144945 21 C 4.797919 2.527939 3.431178 6.002951 5.393983 22 C 3.914107 4.506190 6.162259 4.777041 2.434725 23 C 5.056853 5.074189 2.788947 5.161918 6.512727 24 C 4.940072 5.572737 7.019717 5.312362 3.585333 25 C 5.598242 3.473862 4.010417 6.515963 6.180198 26 C 6.159291 6.718153 8.317151 6.569307 4.720257 27 C 5.225286 5.824777 7.024843 5.364746 4.127773 28 C 7.354419 7.857729 9.422520 7.643560 5.971441 29 C 6.588669 7.106508 8.299084 6.631781 5.513417 30 C 7.537547 8.025951 9.413676 7.669453 6.301437 31 C 8.921465 9.363926 10.722260 8.981460 7.721573 32 H 1.095000 2.806528 2.643494 2.158914 2.117171 33 H 2.859296 1.092727 3.455216 4.189766 2.642459 34 H 2.721668 1.089877 2.897589 4.203657 3.033475 35 H 2.160570 4.172306 3.509985 1.090488 2.737918 36 H 2.170087 4.239844 2.691048 1.092346 3.443581 37 H 2.162239 4.697343 4.010147 1.092017 2.722412 38 H 3.227534 2.450009 2.685874 3.766374 3.750271 39 H 3.735142 3.917184 2.133574 3.577558 4.908437 40 H 5.159406 5.044436 3.426073 5.645831 6.479891 41 H 5.604100 5.735654 3.423559 5.339448 6.999105 42 H 4.942029 2.860811 3.752168 6.229891 5.528789 43 H 4.948866 5.363901 7.158946 5.825755 3.494289 44 H 6.457707 4.456957 4.797634 7.243140 7.037791 45 H 6.334154 6.888253 8.583670 6.863361 4.839134 46 H 4.580966 5.215723 6.173680 4.623198 3.728042 47 H 8.291594 8.765756 10.410337 8.612319 6.866421 48 H 7.060427 7.543648 8.550362 6.972412 6.151256 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634391 6.767532 0.000000 19 C 1.383898 2.789576 7.991733 0.000000 20 C 2.756182 1.392118 8.106943 2.428081 0.000000 21 C 3.402195 4.185273 6.870059 4.129283 4.805058 22 C 6.652234 7.247118 1.368376 8.007853 8.521473 23 C 2.362379 2.386048 8.617153 1.386679 1.385388 24 C 7.910954 7.745822 1.475049 9.258206 9.116986 25 C 4.534347 4.153447 7.384624 5.130877 4.785813 26 C 9.125863 9.106629 2.508048 10.487339 10.473703 27 C 8.099360 7.516258 2.484402 9.395485 8.888575 28 C 10.321863 10.101045 3.778908 11.674745 11.479477 29 C 9.422858 8.687799 3.763821 10.700625 10.047410 30 C 10.454211 9.913495 4.266660 11.770975 11.286184 31 C 11.808211 11.139202 5.704583 13.109522 12.500515 32 H 2.765970 3.846696 4.315000 3.985937 4.811607 33 H 4.123124 4.470999 3.659927 5.449164 5.722599 34 H 2.942012 4.210109 4.680986 4.229863 5.209913 35 H 4.551380 3.774403 4.071544 5.567521 4.933423 36 H 3.381093 2.958836 5.335373 4.156160 3.803253 37 H 4.574330 4.589681 4.290023 5.532018 5.540564 38 H 3.962661 2.851393 4.917990 5.012563 4.165432 39 H 3.355069 1.083638 6.547200 3.873179 2.148340 40 H 2.153589 3.872211 8.656517 1.082680 3.413398 41 H 3.839221 2.167388 8.869626 3.400563 1.083203 42 H 3.335634 4.693695 7.095192 3.997630 5.204939 43 H 7.567794 8.282200 2.213698 8.914908 9.544982 44 H 5.408592 4.672736 8.125227 5.877535 5.188362 45 H 9.249288 9.498279 2.735436 10.614127 10.840242 46 H 7.330695 6.551180 2.673450 8.581891 7.912495 47 H 11.257878 11.134445 4.655176 12.619703 12.511567 48 H 9.762049 8.771687 4.633884 10.984127 10.096374 21 22 23 24 25 21 C 0.000000 22 C 6.837880 0.000000 23 C 4.756557 8.826168 0.000000 24 C 7.934646 2.536664 9.768402 0.000000 25 C 2.091538 7.702378 5.217787 8.163026 0.000000 26 C 9.018497 3.022543 11.072201 1.401372 9.328477 27 C 8.100377 3.766766 9.714169 1.400862 7.980669 28 C 10.094833 4.404343 12.174985 2.421967 10.202656 29 C 9.281196 4.948091 10.949005 2.422038 8.982121 30 C 10.212607 5.202998 12.118553 2.791750 10.044451 31 C 11.474960 6.616743 13.395575 4.229690 11.163417 32 H 4.769747 4.230472 4.838686 5.697224 5.924840 33 H 3.245708 3.817329 6.102036 4.692648 3.888689 34 H 2.642737 4.444963 5.188069 5.972193 4.134700 35 H 6.321353 4.870060 5.694034 4.863550 6.510885 36 H 5.984507 5.798451 4.302461 6.375387 6.461763 37 H 6.875135 4.677777 5.930629 5.330814 7.535796 38 H 3.770857 5.622325 5.056937 5.623168 3.250979 39 H 4.680471 7.217196 3.372251 7.354258 4.237970 40 H 4.581463 8.524552 2.163062 9.986882 5.829558 41 H 5.641820 9.388840 2.141545 9.781186 5.300014 42 H 1.081185 6.862069 4.882271 8.273858 3.152456 43 H 7.557653 1.079924 9.796793 2.941680 8.488431 44 H 3.135883 8.551717 5.751238 8.775071 1.080506 45 H 9.163078 2.726917 11.317285 2.162002 9.694968 46 H 7.455009 4.031123 8.803369 2.146701 7.218920 47 H 10.969286 5.068134 13.169624 3.406308 11.139427 48 H 9.610368 5.890340 11.100771 3.406714 9.086293 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805496 6.152581 8.075683 7.531599 8.391775 33 H 5.792817 4.971790 6.892269 6.216114 7.073162 34 H 7.003058 6.439802 8.235447 7.761083 8.568346 35 H 6.183920 4.662574 7.124375 5.845930 6.978402 36 H 7.651101 6.349513 8.708774 7.585063 8.678886 37 H 6.461429 5.534680 7.555073 6.775423 7.690735 38 H 6.962086 5.267320 7.824894 6.357288 7.560816 39 H 8.745063 6.945577 9.631550 8.025188 9.310959 40 H 11.157802 10.230871 12.393574 11.562847 12.578078 41 H 11.162445 9.422363 12.094515 10.502155 11.793642 42 H 9.287948 8.600945 10.443899 9.836452 10.691981 43 H 2.916076 4.304247 4.246748 5.302416 5.276873 44 H 9.947240 8.448720 10.720606 9.341223 10.442468 45 H 1.084502 3.404054 2.133945 3.875360 3.386130 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875446 1.084098 3.409343 2.156957 48 H 3.875158 2.150579 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801002 0.000000 33 H 8.398794 3.329131 0.000000 34 H 9.947039 2.562110 1.782536 0.000000 35 H 8.226986 3.061649 4.269688 4.699719 0.000000 36 H 9.963463 2.502372 4.748011 4.521815 1.777477 37 H 9.003338 2.488084 4.909183 4.831481 1.774751 38 H 8.741297 4.038721 2.568069 3.507124 3.450724 39 H 10.467950 4.301121 4.513794 4.670725 3.444628 40 H 13.943118 4.520728 6.127511 4.696249 6.453642 41 H 12.943854 5.785814 6.577192 6.217338 5.484632 42 H 12.001029 4.678428 3.636432 2.534645 6.707199 43 H 6.618935 5.166553 4.632223 5.206804 5.932658 44 H 11.473327 6.864982 4.778315 5.186497 7.124832 45 H 4.587347 6.825776 5.997270 7.007062 6.639328 46 H 4.600687 5.592678 4.468233 5.939933 3.822217 47 H 2.674367 8.951036 7.786954 9.075508 8.139088 48 H 2.673183 8.068038 6.701783 8.300963 6.074325 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963861 4.801256 0.000000 39 H 3.095681 4.632756 2.389816 0.000000 40 H 4.975370 6.200850 5.988331 4.955794 0.000000 41 H 4.460534 6.230186 4.724688 2.501780 4.297672 42 H 6.205203 6.991479 4.582162 5.346217 4.212584 43 H 6.842697 5.654904 6.600658 8.272155 9.365473 44 H 7.148550 8.296898 3.768021 4.598823 6.604871 45 H 7.950813 6.661129 7.482141 9.248873 11.196776 46 H 5.533466 4.945403 4.346040 5.923696 9.468903 47 H 9.689039 8.460578 8.859155 10.691151 13.301415 48 H 7.840572 7.199173 6.449799 8.003813 11.902897 41 42 43 44 45 41 H 0.000000 42 H 6.127861 0.000000 43 H 10.431224 7.513326 0.000000 44 H 5.502840 4.168891 9.341081 0.000000 45 H 11.600602 9.310778 2.267041 10.393038 0.000000 46 H 8.400491 8.022916 4.774085 7.655351 4.295418 47 H 13.147646 11.271563 4.702706 11.667878 2.461244 48 H 10.446534 10.256122 6.322291 9.330895 4.959503 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617381 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6562277568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 401. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 494 439. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000724 -0.000003154 -0.000001960 2 9 0.000000530 -0.000002428 -0.000000087 3 9 -0.000000226 0.000001288 0.000000653 4 8 -0.000000334 0.000001404 0.000000685 5 7 0.000000184 -0.000001161 0.000003004 6 7 0.000000263 -0.000000153 -0.000001487 7 7 -0.000000321 0.000000368 0.000003921 8 7 -0.000000122 -0.000001265 0.000005247 9 7 -0.000000470 0.000002754 -0.000001127 10 6 0.000000083 0.000000017 0.000000205 11 6 0.000000194 -0.000000424 -0.000001570 12 6 0.000000249 -0.000001451 0.000001499 13 6 0.000000040 0.000000388 0.000000400 14 6 -0.000000033 0.000001017 -0.000002722 15 6 0.000000250 -0.000001126 -0.000001662 16 6 0.000000008 -0.000000917 0.000000245 17 6 -0.000000547 0.000001931 0.000000501 18 6 0.000000453 -0.000001097 -0.000001736 19 6 0.000000071 -0.000000599 0.000000152 20 6 -0.000000567 0.000002238 0.000000831 21 6 -0.000000000 -0.000001930 0.000004005 22 6 0.000000701 -0.000002755 -0.000002075 23 6 -0.000000207 0.000000992 0.000000526 24 6 0.000000127 -0.000000313 -0.000001595 25 6 -0.000000235 0.000000009 0.000005289 26 6 0.000000154 -0.000001131 -0.000002092 27 6 -0.000000208 0.000001267 -0.000000885 28 6 0.000000191 -0.000000399 -0.000001745 29 6 -0.000000536 0.000002116 -0.000001008 30 6 -0.000000192 0.000001271 -0.000001329 31 6 -0.000000241 0.000002123 -0.000001262 32 1 0.000000383 -0.000001420 -0.000001900 33 1 0.000000192 -0.000001440 0.000001583 34 1 0.000000442 -0.000002613 0.000001075 35 1 -0.000000256 0.000002016 -0.000002406 36 1 -0.000000153 0.000001475 -0.000002702 37 1 0.000000110 0.000000665 -0.000004025 38 1 -0.000000456 0.000001541 0.000001896 39 1 -0.000000617 0.000002915 0.000000831 40 1 0.000000341 -0.000001594 0.000000069 41 1 -0.000000751 0.000003484 0.000001022 42 1 0.000000413 -0.000003181 0.000003486 43 1 0.000000879 -0.000003742 -0.000002051 44 1 -0.000000602 0.000001024 0.000006240 45 1 0.000000668 -0.000002387 -0.000002433 46 1 -0.000000319 0.000001976 -0.000000759 47 1 0.000000375 -0.000001001 -0.000002200 48 1 -0.000000633 0.000003400 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000043 Search for a local minimum. Step number 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 18 48 DE= -1.46D-11 DEPred=-3.58D-11 R= 4.07D-01 Trust test= 4.07D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00249 0.00337 0.00479 0.00564 Eigenvalues --- 0.00817 0.00953 0.01266 0.01469 0.01509 Eigenvalues --- 0.01596 0.01826 0.01941 0.02092 0.02105 Eigenvalues --- 0.02149 0.02155 0.02187 0.02189 0.02195 Eigenvalues --- 0.02200 0.02209 0.02217 0.02236 0.02238 Eigenvalues --- 0.02271 0.02274 0.02283 0.02307 0.02483 Eigenvalues --- 0.02504 0.02610 0.02820 0.02843 0.04063 Eigenvalues --- 0.04892 0.05128 0.05344 0.05637 0.05692 Eigenvalues --- 0.05721 0.05839 0.06703 0.06983 0.07161 Eigenvalues --- 0.07811 0.08447 0.08701 0.09233 0.12396 Eigenvalues --- 0.14124 0.14990 0.15599 0.15956 0.15986 Eigenvalues --- 0.16000 0.16004 0.16004 0.16006 0.16014 Eigenvalues --- 0.16031 0.16047 0.16092 0.16288 0.17296 Eigenvalues --- 0.17604 0.19691 0.20490 0.20679 0.22097 Eigenvalues --- 0.22463 0.22743 0.23237 0.23822 0.24082 Eigenvalues --- 0.24284 0.24481 0.24903 0.24975 0.25013 Eigenvalues --- 0.25364 0.25968 0.26057 0.26970 0.27817 Eigenvalues --- 0.28411 0.28971 0.29858 0.31101 0.31634 Eigenvalues --- 0.32620 0.33759 0.34042 0.34173 0.34556 Eigenvalues --- 0.34574 0.34643 0.34899 0.34972 0.35137 Eigenvalues --- 0.35476 0.35498 0.35552 0.35618 0.35658 Eigenvalues --- 0.35690 0.35747 0.35918 0.36174 0.36408 Eigenvalues --- 0.37234 0.40052 0.40786 0.41953 0.42510 Eigenvalues --- 0.42933 0.43375 0.44325 0.45946 0.46084 Eigenvalues --- 0.46580 0.46752 0.47310 0.47524 0.47663 Eigenvalues --- 0.48096 0.49264 0.49586 0.50192 0.52404 Eigenvalues --- 0.52915 0.53283 0.55055 0.56585 0.60442 Eigenvalues --- 0.63553 0.65928 1.29955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.26367414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73377 0.26623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 0.00000 -0.00000 -0.00000 3.29672 R2 3.24140 0.00000 -0.00000 0.00000 0.00000 3.24140 R3 2.55381 0.00000 0.00000 0.00000 0.00000 2.55381 R4 2.53299 -0.00000 -0.00000 0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 -0.00000 0.00000 -0.00000 2.65967 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 0.00000 0.00000 0.00000 0.00000 2.74180 R9 2.53493 0.00000 0.00000 0.00000 0.00000 2.53493 R10 2.44974 0.00000 0.00000 0.00000 0.00000 2.44974 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 -0.00000 -0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 -0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64821 -0.00000 -0.00000 -0.00000 -0.00000 2.64821 R41 2.64725 -0.00000 -0.00000 -0.00000 -0.00000 2.64725 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71731 0.00000 0.00000 0.00000 0.00000 2.71731 A1 1.56115 -0.00000 -0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A3 2.09781 0.00000 -0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 -0.00000 -0.00000 0.00000 -0.00000 1.91335 A5 2.26352 -0.00000 -0.00000 -0.00000 -0.00000 2.26352 A6 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92930 0.00000 -0.00000 0.00000 0.00000 1.92930 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94882 0.00000 -0.00000 0.00000 0.00000 1.94882 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A19 1.91102 0.00000 0.00000 -0.00000 0.00000 1.91102 A20 1.88193 0.00000 0.00000 -0.00000 0.00000 1.88193 A21 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A22 1.89919 0.00000 -0.00000 0.00000 0.00000 1.89919 A23 1.87772 0.00000 0.00000 -0.00000 0.00000 1.87772 A24 1.89414 0.00000 -0.00000 0.00000 0.00000 1.89414 A25 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91134 -0.00000 0.00000 0.00000 0.00000 1.91134 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91790 -0.00000 0.00000 -0.00000 0.00000 1.91790 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91862 -0.00000 -0.00000 0.00000 0.00000 1.91862 A33 1.90304 0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 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0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13411 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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=-5.985716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757955 -1.550519 2.613077 2 9 0 -3.555525 -0.924570 1.740346 3 9 0 -6.938712 -0.986789 -1.491406 4 8 0 -0.783473 0.306977 -1.221696 5 7 0 -2.204001 2.004675 0.784574 6 7 0 1.569258 -1.036863 0.238647 7 7 0 -1.994832 2.742649 -0.325202 8 7 0 -3.829991 3.466253 0.764779 9 7 0 8.696975 0.780107 -1.731272 10 6 0 -1.506691 -0.179422 -0.116595 11 6 0 -0.867539 -1.537758 0.291082 12 6 0 -1.387921 0.834112 1.047064 13 6 0 -2.976264 -0.397495 -0.489793 14 6 0 -0.783518 -2.491110 -0.903606 15 6 0 0.498784 -1.349398 0.899648 16 6 0 -3.934641 -0.764487 0.453109 17 6 0 -3.420262 -0.237429 -1.803048 18 6 0 2.669187 -0.932587 1.066593 19 6 0 -5.270052 -0.968621 0.152808 20 6 0 -4.752008 -0.433237 -2.158159 21 6 0 -3.306872 2.438552 1.412952 22 6 0 2.416325 -1.173630 2.389624 23 6 0 -5.651788 -0.795566 -1.169012 24 6 0 3.973981 -0.574156 0.479388 25 6 0 -2.993695 3.608027 -0.292563 26 6 0 5.158158 -0.666421 1.223064 27 6 0 4.034389 -0.132027 -0.848500 28 6 0 6.375433 -0.316965 0.660511 29 6 0 5.247212 0.218439 -1.422438 30 6 0 6.421092 0.127637 -0.666473 31 6 0 7.681763 0.489039 -1.256193 32 1 0 -1.519410 -1.969312 1.057796 33 1 0 -0.343621 1.144384 1.132033 34 1 0 -1.719058 0.407379 1.993679 35 1 0 -0.125273 -2.073285 -1.666037 36 1 0 -1.773606 -2.651044 -1.336466 37 1 0 -0.383524 -3.455318 -0.582971 38 1 0 -1.026643 1.241800 -1.341621 39 1 0 -2.695052 0.039563 -2.559102 40 1 0 -5.980301 -1.249229 0.920272 41 1 0 -5.093556 -0.309996 -3.178692 42 1 0 -3.674956 1.985488 2.323012 43 1 0 3.095637 -1.143301 3.228582 44 1 0 -3.115229 4.364800 -1.054151 45 1 0 5.135414 -1.024933 2.246342 46 1 0 3.117546 -0.064801 -1.422033 47 1 0 7.289625 -0.391566 1.238401 48 1 0 5.290885 0.562770 -2.449582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445175 0.000000 3 F 8.740895 4.679107 0.000000 4 O 4.531200 4.239655 6.295518 0.000000 5 N 4.975541 3.364609 6.045365 2.987507 0.000000 6 N 2.561244 5.341452 8.682232 3.077962 4.877138 7 N 5.885797 4.488958 6.301642 2.864191 1.349059 8 N 7.045101 4.506261 5.880825 4.817507 2.186423 9 N 9.345225 12.848417 15.737032 9.505915 11.254347 10 C 3.802583 2.863773 5.661166 1.407436 2.463459 11 C 2.834441 3.114745 6.351376 2.387177 3.818180 12 C 3.569824 2.876127 6.369520 2.406345 1.450898 13 C 4.990156 2.363657 4.129345 2.416670 2.826804 14 C 3.953215 4.138666 6.363561 2.816110 5.007975 15 C 1.744551 4.162292 7.820804 2.981252 4.309071 16 C 5.225300 1.351420 3.585387 3.725972 3.282262 17 C 6.219635 3.611939 3.610838 2.754452 3.633471 18 C 2.535008 6.261075 9.942738 4.323615 5.696930 19 C 6.536696 2.337054 2.342690 4.862695 4.317440 20 C 7.373785 4.107472 2.352160 4.144171 4.592977 21 C 5.820292 3.388156 5.775684 4.225225 1.341429 22 C 1.715275 6.012204 10.129858 5.047033 5.833115 23 C 7.480571 3.588220 1.340403 4.991880 4.852327 24 C 3.981047 7.642399 11.096899 5.128689 6.701564 25 C 7.009152 4.999280 6.173550 4.079865 2.086762 26 C 4.698463 8.732840 12.401824 6.498256 7.844005 27 C 4.972892 8.058352 11.025103 4.852195 6.793374 28 C 6.073732 10.007955 13.503550 7.428455 8.888874 29 C 6.290312 9.423262 12.245574 6.034675 7.973840 30 C 6.755944 10.316628 13.431561 7.228153 8.945448 31 C 8.189638 11.715553 14.696656 8.467264 10.207361 32 H 2.789387 2.388122 6.068988 3.304418 4.041769 33 H 3.266414 3.868713 7.410773 2.536683 2.078904 34 H 3.217547 2.282735 6.429177 3.350229 2.061179 35 H 4.400476 4.968866 6.901734 2.509246 5.191952 36 H 4.818594 3.952560 5.428819 3.121446 5.134177 37 H 3.891781 4.675905 7.063242 3.837030 5.915729 38 H 5.159600 4.537282 6.319937 0.973349 2.547323 39 H 6.418960 4.489457 4.494666 2.348254 3.909343 40 H 6.954169 2.580206 2.608374 5.832395 4.986658 41 H 8.326083 5.190392 2.590287 4.773605 5.423533 42 H 5.677867 2.970219 5.834066 4.872681 2.128583 43 H 2.451414 6.819139 11.090129 6.079127 6.630920 44 H 7.964993 5.998376 6.591641 4.683064 3.127529 45 H 4.424125 8.706235 12.639491 6.988168 8.073555 46 H 4.904808 7.434361 10.098673 3.923812 6.121332 47 H 6.774631 10.869836 14.500059 8.468468 9.801880 48 H 7.116457 9.900841 12.364558 6.202497 8.289281 6 7 8 9 10 6 N 0.000000 7 N 5.225454 0.000000 8 N 7.050302 2.253768 0.000000 9 N 7.614874 10.960992 13.052606 0.000000 10 C 3.212921 2.969899 4.411971 10.375099 0.000000 11 C 2.488298 4.469058 5.834435 10.047007 1.555568 12 C 3.591516 2.427750 3.601605 10.460745 1.547727 13 C 4.647708 3.294055 4.151066 11.797988 1.531822 14 C 2.992512 5.403153 6.895990 10.063082 2.546815 15 C 1.296347 4.946031 6.476649 8.869434 2.534467 16 C 5.514806 4.082723 4.243495 12.911816 2.561602 17 C 5.450039 3.618943 4.525359 12.160097 2.551322 18 C 1.380657 6.098978 7.853675 6.862623 4.405128 19 C 6.840189 4.972834 4.702807 14.201607 3.854646 20 C 6.787300 4.587810 4.959809 13.510351 3.842459 21 C 6.101979 2.198887 1.322857 12.519142 3.526181 22 C 2.315800 6.493523 7.948906 7.761793 4.760214 23 C 7.360926 5.157936 5.022110 14.445964 4.320768 24 C 2.460639 6.875703 8.792516 5.387738 5.527095 25 C 6.532819 1.321995 1.355530 12.113578 4.072704 26 C 3.739854 8.073670 9.903325 4.831539 6.815575 27 C 2.842092 6.699933 8.797656 4.832286 5.589409 28 C 4.878067 8.966281 10.884590 3.509096 7.921533 29 C 4.226386 7.747437 9.885739 3.508805 6.890481 30 C 5.071055 8.819441 10.875640 2.595988 7.952760 31 C 6.475002 9.979078 12.061037 1.158048 9.282953 32 H 3.328714 4.933689 5.913545 10.941331 2.140809 33 H 3.035636 2.721118 4.204846 9.490184 2.159691 34 H 3.997373 3.302536 3.914454 11.068329 2.200611 35 H 2.751986 5.337257 7.093680 9.272440 2.809947 36 H 4.032530 5.492133 6.787141 11.025503 2.769160 37 H 3.215173 6.409178 7.848740 10.085280 3.494353 38 H 3.798454 2.055005 4.152574 9.742368 1.936752 39 H 5.212526 3.575932 4.906982 11.446046 2.725068 40 H 7.583242 5.776700 5.184957 15.052286 4.715164 41 H 7.523272 5.202224 5.604249 13.909065 4.717953 42 H 6.401637 3.226321 2.155177 13.074969 3.916617 43 H 3.358701 7.324129 8.676557 7.724936 5.770676 44 H 7.265928 2.101911 2.150995 12.362713 4.910842 45 H 4.092487 8.464509 10.136285 5.635982 7.100417 46 H 2.469809 5.934747 8.094366 5.651507 4.806336 47 H 5.842817 9.923170 11.779344 3.488898 8.902595 48 H 4.861678 7.895983 10.097164 3.487786 7.225006 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902245 3.059837 0.000000 15 C 1.507538 2.889481 3.861687 2.489886 0.000000 16 C 3.167225 3.064976 1.393640 3.840766 4.494082 17 C 3.548610 3.660840 1.395491 3.583363 4.888759 18 C 3.670979 4.425125 5.880458 4.269877 2.216360 19 C 4.441301 4.372697 2.449609 4.854170 5.829428 20 C 4.723119 4.816296 2.436799 4.643022 6.144945 21 C 4.797914 2.527939 3.431166 6.002943 5.393984 22 C 3.914107 4.506194 6.162260 4.777040 2.434725 23 C 5.056853 5.074189 2.788947 5.161915 6.512727 24 C 4.940071 5.572743 7.019717 5.312361 3.585333 25 C 5.598239 3.473862 4.010412 6.515959 6.180197 26 C 6.159289 6.718164 8.317152 6.569302 4.720256 27 C 5.225287 5.824777 7.024841 5.364749 4.127774 28 C 7.354417 7.857739 9.422522 7.643556 5.971441 29 C 6.588669 7.106510 8.299082 6.631783 5.513417 30 C 7.537546 8.025958 9.413675 7.669451 6.301437 31 C 8.921465 9.363933 10.722260 8.981458 7.721573 32 H 1.095000 2.806526 2.643495 2.158914 2.117171 33 H 2.859296 1.092727 3.455216 4.189768 2.642461 34 H 2.721668 1.089877 2.897589 4.203657 3.033478 35 H 2.160570 4.172308 3.509982 1.090488 2.737919 36 H 2.170087 4.239844 2.691046 1.092346 3.443580 37 H 2.162239 4.697343 4.010146 1.092017 2.722412 38 H 3.227534 2.450009 2.685874 3.766375 3.750270 39 H 3.735143 3.917184 2.133574 3.577560 4.908437 40 H 5.159405 5.044437 3.426073 5.645827 6.479892 41 H 5.604101 5.735653 3.423559 5.339447 6.999105 42 H 4.942023 2.860811 3.752153 6.229880 5.528791 43 H 4.948866 5.363905 7.158947 5.825754 3.494289 44 H 6.457705 4.456956 4.797631 7.243138 7.037790 45 H 6.334152 6.888266 8.583672 6.863352 4.839132 46 H 4.580968 5.215718 6.173676 4.623207 3.728043 47 H 8.291592 8.765769 10.410339 8.612312 6.866420 48 H 7.060428 7.543647 8.550359 6.972417 6.151257 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634393 6.767531 0.000000 19 C 1.383898 2.789577 7.991734 0.000000 20 C 2.756182 1.392118 8.106943 2.428080 0.000000 21 C 3.402183 4.185259 6.870067 4.129270 4.805042 22 C 6.652237 7.247118 1.368376 8.007856 8.521474 23 C 2.362379 2.386048 8.617153 1.386679 1.385388 24 C 7.910955 7.745820 1.475048 9.258207 9.116984 25 C 4.534345 4.153440 7.384627 5.130873 4.785805 26 C 9.125866 9.106628 2.508047 10.487341 10.473702 27 C 8.099360 7.516255 2.484402 9.395484 8.888571 28 C 10.321866 10.101044 3.778908 11.674747 11.479475 29 C 9.422858 8.687796 3.763821 10.700624 10.047406 30 C 10.454212 9.913492 4.266659 11.770975 11.286181 31 C 11.808213 11.139200 5.704583 13.109522 12.500512 32 H 2.765970 3.846698 4.315000 3.985938 4.811609 33 H 4.123124 4.470999 3.659933 5.449164 5.722598 34 H 2.942012 4.210108 4.680992 4.229863 5.209912 35 H 4.551376 3.774400 4.071543 5.567516 4.933419 36 H 3.381087 2.958836 5.335373 4.156154 3.803252 37 H 4.574327 4.589682 4.290021 5.532015 5.540564 38 H 3.962662 2.851394 4.917989 5.012564 4.165432 39 H 3.355069 1.083638 6.547198 3.873179 2.148340 40 H 2.153588 3.872211 8.656519 1.082680 3.413398 41 H 3.839221 2.167388 8.869625 3.400563 1.083203 42 H 3.335616 4.693677 7.095203 3.997609 5.204918 43 H 7.567798 8.282201 2.213698 8.914912 9.544984 44 H 5.408591 4.672730 8.125229 5.877533 5.188356 45 H 9.249292 9.498279 2.735436 10.614131 10.840242 46 H 7.330692 6.551176 2.673450 8.581888 7.912490 47 H 11.257882 11.134444 4.655176 12.619706 12.511566 48 H 9.762047 8.771682 4.633883 10.984124 10.096369 21 22 23 24 25 21 C 0.000000 22 C 6.837890 0.000000 23 C 4.756541 8.826169 0.000000 24 C 7.934656 2.536663 9.768401 0.000000 25 C 2.091538 7.702382 5.217782 8.163031 0.000000 26 C 9.018517 3.022544 11.072201 1.401371 9.328490 27 C 8.100380 3.766764 9.714166 1.400862 7.980666 28 C 10.094853 4.404343 12.174984 2.421967 10.202670 29 C 9.281201 4.948090 10.949001 2.422038 8.982120 30 C 10.212621 5.202998 12.118551 2.791750 10.044458 31 C 11.474975 6.616743 13.395574 4.229690 11.163426 32 H 4.769741 4.230471 4.838688 5.697224 5.924837 33 H 3.245711 3.817333 6.102036 4.692655 3.888689 34 H 2.642738 4.444969 5.188068 5.972200 4.134701 35 H 6.321347 4.870060 5.694029 4.863550 6.510882 36 H 5.984497 5.798450 4.302457 6.375386 6.461759 37 H 6.875128 4.677775 5.930627 5.330811 7.535793 38 H 3.770853 5.622324 5.056937 5.623167 3.250976 39 H 4.680458 7.217195 3.372251 7.354255 4.237962 40 H 4.581451 8.524556 2.163062 9.986883 5.829556 41 H 5.641804 9.388840 2.141545 9.781183 5.300006 42 H 1.081185 6.862082 4.882249 8.273872 3.152456 43 H 7.557666 1.079924 9.796795 2.941680 8.488436 44 H 3.135883 8.551719 5.751235 8.775075 1.080506 45 H 9.163103 2.726918 11.317286 2.162002 9.694986 46 H 7.455002 4.031122 8.803366 2.146701 7.218908 47 H 10.969311 5.068135 13.169625 3.406308 11.139446 48 H 9.610367 5.890339 11.100767 3.406714 9.086286 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805494 6.152582 8.075681 7.531600 8.391774 33 H 5.792830 4.971791 6.892283 6.216117 7.073171 34 H 7.003070 6.439804 8.235459 7.761087 8.568355 35 H 6.183915 4.662578 7.124370 5.845933 6.978401 36 H 7.651096 6.349517 8.708770 7.585065 8.678885 37 H 6.461420 5.534684 7.555065 6.775425 7.690731 38 H 6.962089 5.267316 7.824897 6.357284 7.560817 39 H 8.745061 6.945572 9.631548 8.025183 9.310955 40 H 11.157805 10.230871 12.393577 11.562846 12.578080 41 H 11.162442 9.422358 12.094512 10.502150 11.793637 42 H 9.287971 8.600950 10.443922 9.836460 10.691998 43 H 2.916078 4.304245 4.246749 5.302414 5.276873 44 H 9.947252 8.448715 10.720618 9.341219 10.442474 45 H 1.084502 3.404054 2.133945 3.875360 3.386130 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875446 1.084098 3.409343 2.156958 48 H 3.875158 2.150579 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801001 0.000000 33 H 8.398803 3.329129 0.000000 34 H 9.947048 2.562108 1.782536 0.000000 35 H 8.226985 3.061649 4.269692 4.699719 0.000000 36 H 9.963462 2.502372 4.748013 4.521813 1.777477 37 H 9.003335 2.488085 4.909185 4.831480 1.774751 38 H 8.741298 4.038720 2.568068 3.507124 3.450726 39 H 10.467946 4.301123 4.513794 4.670724 3.444628 40 H 13.943120 4.520728 6.127511 4.696249 6.453637 41 H 12.943849 5.785817 6.577192 6.217337 5.484629 42 H 12.001047 4.678418 3.636437 2.534645 6.707190 43 H 6.618934 5.166553 4.632226 5.206811 5.932657 44 H 11.473334 6.864980 4.778315 5.186497 7.124829 45 H 4.587347 6.825773 5.997286 7.007077 6.639320 46 H 4.600687 5.592680 4.468227 5.939930 3.822227 47 H 2.674367 8.951034 7.786970 9.075523 8.139081 48 H 2.673184 8.068039 6.701784 8.300964 6.074331 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963864 4.801258 0.000000 39 H 3.095685 4.632759 2.389816 0.000000 40 H 4.975363 6.200846 5.988332 4.955794 0.000000 41 H 4.460535 6.230186 4.724688 2.501780 4.297672 42 H 6.205187 6.991469 4.582157 5.346201 4.212564 43 H 6.842696 5.654902 6.600656 8.272154 9.365478 44 H 7.148548 8.296896 3.768018 4.598815 6.604871 45 H 7.950805 6.661115 7.482146 9.248872 11.196781 46 H 5.533475 4.945415 4.346030 5.923691 9.468901 47 H 9.689032 8.460567 8.859160 10.691149 13.301419 48 H 7.840578 7.199180 6.449793 8.003807 11.902895 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.431224 7.513342 0.000000 44 H 5.502833 4.168891 9.341084 0.000000 45 H 11.600601 9.310807 2.267046 10.393055 0.000000 46 H 8.400486 8.022912 4.774082 7.655337 4.295418 47 H 13.147643 11.271592 4.702708 11.667896 2.461244 48 H 10.446527 10.256124 6.322289 9.330885 4.959503 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301969 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617380 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6564066854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2306 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3684. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1473 493. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000795 -0.000003177 -0.000001981 2 9 0.000000474 -0.000002412 -0.000000145 3 9 -0.000000328 0.000001278 0.000000622 4 8 -0.000000360 0.000001403 0.000000707 5 7 -0.000000071 -0.000001139 0.000003177 6 7 -0.000000032 -0.000000268 -0.000001581 7 7 -0.000000244 0.000000101 0.000003958 8 7 -0.000000016 -0.000001269 0.000005359 9 7 -0.000000527 0.000002743 -0.000001095 10 6 -0.000000016 -0.000000034 0.000000279 11 6 0.000000140 -0.000000407 -0.000001555 12 6 0.000000195 -0.000001371 0.000001473 13 6 -0.000000192 0.000000335 0.000000346 14 6 -0.000000041 0.000000993 -0.000002774 15 6 0.000000463 -0.000001023 -0.000001742 16 6 0.000000277 -0.000000854 0.000000077 17 6 -0.000000394 0.000001932 0.000000753 18 6 0.000000183 -0.000001124 -0.000001699 19 6 0.000000123 -0.000000613 0.000000272 20 6 -0.000000447 0.000002280 0.000000745 21 6 0.000000261 -0.000001998 0.000003853 22 6 0.000000693 -0.000002808 -0.000001774 23 6 -0.000000280 0.000000969 0.000000547 24 6 0.000000209 -0.000000312 -0.000001580 25 6 -0.000000450 0.000000193 0.000005310 26 6 0.000000514 -0.000001121 -0.000001920 27 6 -0.000000203 0.000001357 -0.000001235 28 6 0.000000179 -0.000000299 -0.000001958 29 6 -0.000000227 0.000002088 -0.000000884 30 6 -0.000000148 0.000001295 -0.000001369 31 6 -0.000000444 0.000002060 -0.000001179 32 1 0.000000426 -0.000001426 -0.000001943 33 1 0.000000186 -0.000001422 0.000001600 34 1 0.000000471 -0.000002582 0.000000994 35 1 -0.000000263 0.000002011 -0.000002390 36 1 -0.000000120 0.000001476 -0.000002687 37 1 0.000000120 0.000000668 -0.000004028 38 1 -0.000000411 0.000001554 0.000001865 39 1 -0.000000653 0.000002898 0.000000843 40 1 0.000000317 -0.000001604 0.000000079 41 1 -0.000000791 0.000003485 0.000000985 42 1 0.000000444 -0.000003117 0.000003407 43 1 0.000000902 -0.000003729 -0.000002064 44 1 -0.000000584 0.000001042 0.000006208 45 1 0.000000613 -0.000002355 -0.000002423 46 1 -0.000000381 0.000001925 -0.000000750 47 1 0.000000308 -0.000000964 -0.000002194 48 1 -0.000000670 0.000003342 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000048 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 18 49 DE= 8.64D-12 DEPred=-5.99D-12 R=-1.44D+00 Trust test=-1.44D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00260 0.00346 0.00465 0.00555 Eigenvalues --- 0.00810 0.00954 0.01297 0.01477 0.01507 Eigenvalues --- 0.01591 0.01826 0.01937 0.02091 0.02105 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02196 Eigenvalues --- 0.02200 0.02208 0.02216 0.02238 0.02240 Eigenvalues --- 0.02270 0.02275 0.02283 0.02307 0.02475 Eigenvalues --- 0.02504 0.02606 0.02817 0.02843 0.04061 Eigenvalues --- 0.04888 0.05110 0.05345 0.05638 0.05687 Eigenvalues --- 0.05722 0.05826 0.06717 0.07044 0.07110 Eigenvalues --- 0.07827 0.08481 0.08660 0.09232 0.12375 Eigenvalues --- 0.14075 0.14925 0.15455 0.15962 0.15983 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16011 Eigenvalues --- 0.16030 0.16046 0.16092 0.16300 0.17278 Eigenvalues --- 0.17677 0.19757 0.20377 0.20446 0.22099 Eigenvalues --- 0.22449 0.22743 0.23189 0.23776 0.24114 Eigenvalues --- 0.24271 0.24542 0.24911 0.24981 0.25021 Eigenvalues --- 0.25391 0.25973 0.26080 0.27015 0.27828 Eigenvalues --- 0.28377 0.28967 0.29851 0.31073 0.31641 Eigenvalues --- 0.32595 0.33727 0.34034 0.34144 0.34558 Eigenvalues --- 0.34572 0.34637 0.34897 0.34957 0.35138 Eigenvalues --- 0.35476 0.35498 0.35554 0.35627 0.35655 Eigenvalues --- 0.35689 0.35764 0.35913 0.36175 0.36406 Eigenvalues --- 0.37288 0.39998 0.40971 0.42005 0.42483 Eigenvalues --- 0.42878 0.43378 0.44288 0.46071 0.46148 Eigenvalues --- 0.46570 0.46824 0.47339 0.47503 0.47691 Eigenvalues --- 0.48098 0.49351 0.49588 0.50389 0.52384 Eigenvalues --- 0.52914 0.53387 0.55094 0.56577 0.60428 Eigenvalues --- 0.63571 0.66019 1.29945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.05095614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28510 0.71490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 0.00000 -0.00000 0.00000 3.29672 R2 3.24140 -0.00000 -0.00000 0.00000 -0.00000 3.24140 R3 2.55381 -0.00000 -0.00000 0.00000 0.00000 2.55381 R4 2.53299 0.00000 0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 -0.00000 0.00000 0.00000 2.74180 R9 2.53493 -0.00000 -0.00000 0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 -0.00000 0.00000 -0.00000 2.44974 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49984 -0.00000 0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06495 -0.00000 0.00000 -0.00000 0.00000 2.06495 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63072 0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.730745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757954 -1.550518 2.613076 2 9 0 -3.555526 -0.924571 1.740345 3 9 0 -6.938712 -0.986789 -1.491408 4 8 0 -0.783473 0.306979 -1.221695 5 7 0 -2.204002 2.004675 0.784577 6 7 0 1.569258 -1.036863 0.238647 7 7 0 -1.994834 2.742649 -0.325199 8 7 0 -3.829992 3.466253 0.764785 9 7 0 8.696975 0.780104 -1.731273 10 6 0 -1.506691 -0.179422 -0.116595 11 6 0 -0.867539 -1.537758 0.291081 12 6 0 -1.387922 0.834111 1.047065 13 6 0 -2.976264 -0.397494 -0.489793 14 6 0 -0.783518 -2.491109 -0.903608 15 6 0 0.498784 -1.349398 0.899647 16 6 0 -3.934641 -0.764487 0.453108 17 6 0 -3.420262 -0.237428 -1.803049 18 6 0 2.669187 -0.932587 1.066592 19 6 0 -5.270052 -0.968622 0.152806 20 6 0 -4.752007 -0.433235 -2.158161 21 6 0 -3.306872 2.438551 1.412957 22 6 0 2.416325 -1.173630 2.389624 23 6 0 -5.651788 -0.795565 -1.169014 24 6 0 3.973981 -0.574156 0.479388 25 6 0 -2.993696 3.608028 -0.292557 26 6 0 5.158157 -0.666411 1.223067 27 6 0 4.034390 -0.132038 -0.848504 28 6 0 6.375431 -0.316956 0.660514 29 6 0 5.247214 0.218427 -1.422442 30 6 0 6.421093 0.127636 -0.666474 31 6 0 7.681764 0.489036 -1.256194 32 1 0 -1.519410 -1.969313 1.057794 33 1 0 -0.343622 1.144384 1.132035 34 1 0 -1.719058 0.407377 1.993680 35 1 0 -0.125273 -2.073283 -1.666038 36 1 0 -1.773605 -2.651043 -1.336468 37 1 0 -0.383523 -3.455317 -0.582974 38 1 0 -1.026644 1.241802 -1.341619 39 1 0 -2.695051 0.039565 -2.559102 40 1 0 -5.980302 -1.249231 0.920270 41 1 0 -5.093555 -0.309994 -3.178693 42 1 0 -3.674955 1.985487 2.323016 43 1 0 3.095637 -1.143301 3.228582 44 1 0 -3.115231 4.364802 -1.054145 45 1 0 5.135412 -1.024914 2.246348 46 1 0 3.117548 -0.064819 -1.422039 47 1 0 7.289623 -0.391549 1.238407 48 1 0 5.290888 0.562750 -2.449589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445175 0.000000 3 F 8.740896 4.679107 0.000000 4 O 4.531199 4.239655 6.295518 0.000000 5 N 4.975539 3.364609 6.045365 2.987507 0.000000 6 N 2.561244 5.341453 8.682232 3.077963 4.877139 7 N 5.885796 4.488957 6.301641 2.864191 1.349059 8 N 7.045099 4.506261 5.880827 4.817508 2.186423 9 N 9.345225 12.848418 15.737031 9.505915 11.254349 10 C 3.802582 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114745 6.351376 2.387177 3.818180 12 C 3.569822 2.876127 6.369520 2.406345 1.450898 13 C 4.990156 2.363657 4.129345 2.416670 2.826804 14 C 3.953216 4.138667 6.363561 2.816110 5.007975 15 C 1.744551 4.162293 7.820804 2.981252 4.309071 16 C 5.225300 1.351420 3.585387 3.725972 3.282262 17 C 6.219635 3.611939 3.610838 2.754452 3.633472 18 C 2.535008 6.261075 9.942738 4.323615 5.696930 19 C 6.536696 2.337054 2.342690 4.862695 4.317440 20 C 7.373785 4.107472 2.352160 4.144170 4.592977 21 C 5.820290 3.388157 5.775686 4.225226 1.341429 22 C 1.715275 6.012204 10.129858 5.047032 5.833113 23 C 7.480571 3.588220 1.340403 4.991880 4.852328 24 C 3.981047 7.642400 11.096899 5.128689 6.701565 25 C 7.009150 4.999280 6.173551 4.079866 2.086762 26 C 4.698463 8.732840 12.401824 6.498255 7.844001 27 C 4.972892 8.058355 11.025103 4.852197 6.793381 28 C 6.073732 10.007955 13.503550 7.428454 8.888872 29 C 6.290312 9.423264 12.245574 6.034677 7.973847 30 C 6.755944 10.316629 13.431561 7.228154 8.945450 31 C 8.189638 11.715555 14.696656 8.467265 10.207363 32 H 2.789387 2.388123 6.068988 3.304418 4.041768 33 H 3.266412 3.868713 7.410773 2.536683 2.078904 34 H 3.217545 2.282735 6.429177 3.350229 2.061179 35 H 4.400477 4.968866 6.901733 2.509246 5.191952 36 H 4.818594 3.952560 5.428819 3.121447 5.134178 37 H 3.891782 4.675905 7.063242 3.837030 5.915729 38 H 5.159599 4.537281 6.319937 0.973349 2.547323 39 H 6.418959 4.489457 4.494666 2.348254 3.909344 40 H 6.954169 2.580206 2.608374 5.832395 4.986658 41 H 8.326083 5.190392 2.590287 4.773604 5.423533 42 H 5.677865 2.970220 5.834069 4.872682 2.128583 43 H 2.451414 6.819139 11.090129 6.079126 6.630918 44 H 7.964992 5.998375 6.591641 4.683064 3.127529 45 H 4.424125 8.706234 12.639491 6.988166 8.073548 46 H 4.904808 7.434364 10.098674 3.923817 6.121344 47 H 6.774631 10.869835 14.500059 8.468466 9.801875 48 H 7.116457 9.900844 12.364558 6.202500 8.289291 6 7 8 9 10 6 N 0.000000 7 N 5.225456 0.000000 8 N 7.050303 2.253768 0.000000 9 N 7.614874 10.960995 13.052609 0.000000 10 C 3.212922 2.969899 4.411972 10.375100 0.000000 11 C 2.488298 4.469058 5.834436 10.047007 1.555568 12 C 3.591517 2.427750 3.601605 10.460747 1.547727 13 C 4.647708 3.294055 4.151067 11.797989 1.531822 14 C 2.992512 5.403153 6.895991 10.063081 2.546815 15 C 1.296347 4.946031 6.476649 8.869434 2.534467 16 C 5.514806 4.082722 4.243496 12.911817 2.561602 17 C 5.450039 3.618942 4.525362 12.160097 2.551322 18 C 1.380657 6.098978 7.853674 6.862623 4.405128 19 C 6.840189 4.972834 4.702809 14.201607 3.854646 20 C 6.787300 4.587810 4.959812 13.510350 3.842459 21 C 6.101979 2.198887 1.322857 12.519145 3.526182 22 C 2.315800 6.493522 7.948904 7.761794 4.760214 23 C 7.360926 5.157935 5.022112 14.445964 4.320768 24 C 2.460639 6.875704 8.792516 5.387738 5.527095 25 C 6.532820 1.321995 1.355530 12.113582 4.072704 26 C 3.739855 8.073667 9.903320 4.831539 6.815574 27 C 2.842091 6.699942 8.797664 4.832286 5.589412 28 C 4.878068 8.966279 10.884586 3.509096 7.921532 29 C 4.226385 7.747445 9.885747 3.508805 6.890483 30 C 5.071055 8.819444 10.875642 2.595988 7.952761 31 C 6.475002 9.979082 12.061040 1.158048 9.282954 32 H 3.328714 4.933689 5.913546 10.941331 2.140809 33 H 3.035637 2.721118 4.204845 9.490186 2.159692 34 H 3.997373 3.302536 3.914453 11.068331 2.200611 35 H 2.751985 5.337257 7.093681 9.272439 2.809947 36 H 4.032530 5.492133 6.787142 11.025502 2.769160 37 H 3.215172 6.409178 7.848741 10.085278 3.494354 38 H 3.798455 2.055005 4.152575 9.742370 1.936752 39 H 5.212526 3.575932 4.906985 11.446046 2.725068 40 H 7.583242 5.776699 5.184959 15.052287 4.715164 41 H 7.523272 5.202223 5.604253 13.909064 4.717953 42 H 6.401638 3.226321 2.155177 13.074971 3.916618 43 H 3.358701 7.324128 8.676555 7.724937 5.770675 44 H 7.265930 2.101911 2.150995 12.362717 4.910842 45 H 4.092488 8.464501 10.136274 5.635982 7.100414 46 H 2.469808 5.934761 8.094379 5.651507 4.806341 47 H 5.842818 9.923165 11.779337 3.488898 8.902593 48 H 4.861677 7.895995 10.097177 3.487786 7.225010 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902245 3.059837 0.000000 15 C 1.507538 2.889481 3.861687 2.489886 0.000000 16 C 3.167225 3.064976 1.393640 3.840766 4.494082 17 C 3.548610 3.660840 1.395491 3.583363 4.888759 18 C 3.670979 4.425126 5.880458 4.269877 2.216360 19 C 4.441301 4.372697 2.449609 4.854170 5.829428 20 C 4.723118 4.816296 2.436799 4.643022 6.144945 21 C 4.797915 2.527939 3.431168 6.002944 5.393984 22 C 3.914107 4.506193 6.162260 4.777041 2.434725 23 C 5.056853 5.074189 2.788947 5.161914 6.512727 24 C 4.940071 5.572744 7.019717 5.312361 3.585333 25 C 5.598240 3.473862 4.010413 6.515960 6.180197 26 C 6.159290 6.718161 8.317152 6.569304 4.720257 27 C 5.225286 5.824783 7.024843 5.364745 4.127773 28 C 7.354418 7.857737 9.422521 7.643557 5.971441 29 C 6.588669 7.106516 8.299084 6.631779 5.513417 30 C 7.537546 8.025960 9.413676 7.669450 6.301437 31 C 8.921465 9.363935 10.722260 8.981457 7.721573 32 H 1.095000 2.806526 2.643495 2.158914 2.117171 33 H 2.859296 1.092727 3.455216 4.189768 2.642460 34 H 2.721668 1.089877 2.897589 4.203657 3.033478 35 H 2.160570 4.172308 3.509982 1.090488 2.737919 36 H 2.170087 4.239844 2.691046 1.092346 3.443580 37 H 2.162239 4.697343 4.010146 1.092017 2.722412 38 H 3.227534 2.450009 2.685874 3.766376 3.750269 39 H 3.735143 3.917184 2.133574 3.577559 4.908436 40 H 5.159406 5.044437 3.426073 5.645827 6.479893 41 H 5.604101 5.735653 3.423559 5.339447 6.999105 42 H 4.942024 2.860811 3.752155 6.229882 5.528791 43 H 4.948866 5.363904 7.158947 5.825755 3.494289 44 H 6.457706 4.456956 4.797632 7.243139 7.037790 45 H 6.334153 6.888260 8.583671 6.863357 4.839133 46 H 4.580966 5.215727 6.173679 4.623199 3.728042 47 H 8.291593 8.765765 10.410338 8.612315 6.866420 48 H 7.060427 7.543655 8.550361 6.972411 6.151256 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634393 6.767531 0.000000 19 C 1.383898 2.789577 7.991735 0.000000 20 C 2.756182 1.392118 8.106942 2.428080 0.000000 21 C 3.402185 4.185262 6.870067 4.129272 4.805045 22 C 6.652237 7.247118 1.368376 8.007857 8.521474 23 C 2.362379 2.386048 8.617153 1.386679 1.385388 24 C 7.910956 7.745820 1.475048 9.258207 9.116984 25 C 4.534345 4.153441 7.384627 5.130874 4.785806 26 C 9.125866 9.106627 2.508047 10.487341 10.473701 27 C 8.099361 7.516256 2.484402 9.395485 8.888572 28 C 10.321865 10.101043 3.778908 11.674747 11.479475 29 C 9.422859 8.687796 3.763821 10.700625 10.047407 30 C 10.454213 9.913492 4.266660 11.770975 11.286181 31 C 11.808213 11.139200 5.704583 13.109522 12.500512 32 H 2.765971 3.846698 4.315000 3.985938 4.811609 33 H 4.123124 4.470999 3.659933 5.449164 5.722598 34 H 2.942012 4.210108 4.680993 4.229863 5.209912 35 H 4.551375 3.774399 4.071543 5.567515 4.933418 36 H 3.381087 2.958836 5.335373 4.156154 3.803252 37 H 4.574327 4.589682 4.290021 5.532015 5.540564 38 H 3.962662 2.851393 4.917989 5.012563 4.165432 39 H 3.355069 1.083638 6.547197 3.873179 2.148340 40 H 2.153588 3.872211 8.656520 1.082680 3.413398 41 H 3.839221 2.167388 8.869624 3.400563 1.083203 42 H 3.335619 4.693680 7.095202 3.997612 5.204921 43 H 7.567798 8.282200 2.213698 8.914912 9.544983 44 H 5.408591 4.672732 8.125229 5.877533 5.188358 45 H 9.249291 9.498278 2.735436 10.614130 10.840241 46 H 7.330695 6.551177 2.673450 8.581890 7.912491 47 H 11.257881 11.134443 4.655176 12.619706 12.511565 48 H 9.762049 8.771683 4.633883 10.984125 10.096369 21 22 23 24 25 21 C 0.000000 22 C 6.837888 0.000000 23 C 4.756544 8.826169 0.000000 24 C 7.934657 2.536664 9.768401 0.000000 25 C 2.091538 7.702381 5.217783 8.163032 0.000000 26 C 9.018512 3.022543 11.072200 1.401371 9.328486 27 C 8.100387 3.766765 9.714167 1.400862 7.980675 28 C 10.094850 4.404343 12.174984 2.421967 10.202666 29 C 9.281208 4.948091 10.949002 2.422038 8.982129 30 C 10.212622 5.202998 12.118551 2.791750 10.044461 31 C 11.474977 6.616744 13.395574 4.229690 11.163429 32 H 4.769741 4.230472 4.838688 5.697224 5.924838 33 H 3.245711 3.817332 6.102036 4.692656 3.888689 34 H 2.642738 4.444969 5.188069 5.972201 4.134701 35 H 6.321348 4.870060 5.694029 4.863549 6.510883 36 H 5.984498 5.798450 4.302457 6.375386 6.461760 37 H 6.875129 4.677775 5.930627 5.330810 7.535794 38 H 3.770854 5.622323 5.056937 5.623168 3.250977 39 H 4.680460 7.217194 3.372251 7.354255 4.237964 40 H 4.581452 8.524556 2.163062 9.986884 5.829556 41 H 5.641807 9.388839 2.141545 9.781183 5.300007 42 H 1.081185 6.862080 4.882252 8.273872 3.152456 43 H 7.557663 1.079924 9.796795 2.941680 8.488435 44 H 3.135883 8.551718 5.751235 8.775076 1.080506 45 H 9.163094 2.726917 11.317286 2.162002 9.694977 46 H 7.455014 4.031123 8.803367 2.146701 7.218923 47 H 10.969304 5.068134 13.169624 3.406308 11.139439 48 H 9.610378 5.890340 11.100768 3.406714 9.086300 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805495 6.152581 8.075682 7.531599 8.391774 33 H 5.792826 4.971798 6.892280 6.216124 7.073173 34 H 7.003067 6.439809 8.235457 7.761091 8.568356 35 H 6.183918 4.662573 7.124372 5.845929 6.978400 36 H 7.651099 6.349513 8.708772 7.585061 8.678884 37 H 6.461424 5.534677 7.555067 6.775419 7.690729 38 H 6.962087 5.267321 7.824895 6.357289 7.560818 39 H 8.745060 6.945573 9.631547 8.025183 9.310955 40 H 11.157805 10.230872 12.393577 11.562847 12.578080 41 H 11.162442 9.422358 12.094511 10.502150 11.793637 42 H 9.287966 8.600957 10.443918 9.836466 10.691999 43 H 2.916077 4.304247 4.246749 5.302416 5.276874 44 H 9.947248 8.448724 10.720615 9.341229 10.442477 45 H 1.084502 3.404054 2.133945 3.875360 3.386130 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875446 1.084098 3.409343 2.156958 48 H 3.875158 2.150579 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801001 0.000000 33 H 8.398806 3.329128 0.000000 34 H 9.947050 2.562108 1.782536 0.000000 35 H 8.226984 3.061649 4.269692 4.699719 0.000000 36 H 9.963461 2.502372 4.748013 4.521813 1.777477 37 H 9.003333 2.488085 4.909185 4.831480 1.774751 38 H 8.741300 4.038720 2.568068 3.507124 3.450725 39 H 10.467946 4.301123 4.513794 4.670724 3.444627 40 H 13.943120 4.520729 6.127511 4.696249 6.453636 41 H 12.943849 5.785817 6.577192 6.217337 5.484628 42 H 12.001049 4.678419 3.636436 2.534645 6.707191 43 H 6.618935 5.166553 4.632225 5.206810 5.932658 44 H 11.473338 6.864980 4.778315 5.186497 7.124830 45 H 4.587347 6.825775 5.997279 7.007072 6.639325 46 H 4.600687 5.592679 4.468240 5.939938 3.822218 47 H 2.674367 8.951035 7.786965 9.075519 8.139085 48 H 2.673184 8.068038 6.701793 8.300971 6.074324 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963864 4.801258 0.000000 39 H 3.095686 4.632758 2.389816 0.000000 40 H 4.975363 6.200846 5.988331 4.955794 0.000000 41 H 4.460535 6.230186 4.724688 2.501780 4.297672 42 H 6.205189 6.991470 4.582158 5.346204 4.212567 43 H 6.842696 5.654903 6.600655 8.272153 9.365478 44 H 7.148549 8.296897 3.768019 4.598817 6.604870 45 H 7.950810 6.661123 7.482141 9.248871 11.196780 46 H 5.533468 4.945403 4.346039 5.923692 9.468903 47 H 9.689035 8.460571 8.859157 10.691148 13.301418 48 H 7.840572 7.199170 6.449800 8.003808 11.902896 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.431224 7.513340 0.000000 44 H 5.502834 4.168891 9.341082 0.000000 45 H 11.600600 9.310798 2.267042 10.393045 0.000000 46 H 8.400486 8.022923 4.774084 7.655353 4.295418 47 H 13.147643 11.271586 4.702707 11.667889 2.461244 48 H 10.446527 10.256134 6.322291 9.330900 4.959503 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301969 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617380 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6563203479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1473 493. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000813 -0.000003176 -0.000001988 2 9 0.000000474 -0.000002413 -0.000000157 3 9 -0.000000350 0.000001275 0.000000619 4 8 -0.000000347 0.000001410 0.000000708 5 7 -0.000000116 -0.000001150 0.000003259 6 7 -0.000000085 -0.000000255 -0.000001592 7 7 -0.000000169 0.000000113 0.000003988 8 7 -0.000000024 -0.000001331 0.000005355 9 7 -0.000000560 0.000002734 -0.000001083 10 6 -0.000000072 -0.000000032 0.000000282 11 6 0.000000144 -0.000000416 -0.000001545 12 6 0.000000192 -0.000001368 0.000001466 13 6 -0.000000223 0.000000331 0.000000339 14 6 -0.000000045 0.000001011 -0.000002773 15 6 0.000000506 -0.000001019 -0.000001746 16 6 0.000000315 -0.000000832 0.000000038 17 6 -0.000000351 0.000001922 0.000000813 18 6 0.000000140 -0.000001158 -0.000001710 19 6 0.000000143 -0.000000616 0.000000313 20 6 -0.000000433 0.000002285 0.000000719 21 6 0.000000288 -0.000002003 0.000003809 22 6 0.000000675 -0.000002807 -0.000001727 23 6 -0.000000290 0.000000967 0.000000548 24 6 0.000000243 -0.000000307 -0.000001575 25 6 -0.000000514 0.000000238 0.000005284 26 6 0.000000567 -0.000001159 -0.000001907 27 6 -0.000000205 0.000001410 -0.000001271 28 6 0.000000181 -0.000000351 -0.000001967 29 6 -0.000000245 0.000002142 -0.000000880 30 6 -0.000000223 0.000001272 -0.000001329 31 6 -0.000000335 0.000002095 -0.000001225 32 1 0.000000430 -0.000001429 -0.000001947 33 1 0.000000189 -0.000001423 0.000001598 34 1 0.000000481 -0.000002569 0.000000986 35 1 -0.000000267 0.000002003 -0.000002388 36 1 -0.000000115 0.000001478 -0.000002685 37 1 0.000000119 0.000000665 -0.000004027 38 1 -0.000000406 0.000001548 0.000001861 39 1 -0.000000667 0.000002896 0.000000836 40 1 0.000000307 -0.000001604 0.000000078 41 1 -0.000000797 0.000003484 0.000000978 42 1 0.000000449 -0.000003111 0.000003387 43 1 0.000000906 -0.000003731 -0.000002066 44 1 -0.000000578 0.000001040 0.000006201 45 1 0.000000611 -0.000002398 -0.000002441 46 1 -0.000000395 0.000001962 -0.000000731 47 1 0.000000314 -0.000001006 -0.000002209 48 1 -0.000000675 0.000003382 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000049 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 50 DE= -3.46D-11 DEPred=-5.73D-12 R= 6.03D+00 Trust test= 6.03D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00130 0.00250 0.00347 0.00500 0.00561 Eigenvalues --- 0.00832 0.00953 0.01264 0.01469 0.01512 Eigenvalues --- 0.01610 0.01826 0.01944 0.02091 0.02105 Eigenvalues --- 0.02149 0.02155 0.02187 0.02189 0.02195 Eigenvalues --- 0.02200 0.02209 0.02217 0.02238 0.02239 Eigenvalues --- 0.02271 0.02275 0.02283 0.02308 0.02482 Eigenvalues --- 0.02504 0.02626 0.02816 0.02841 0.04062 Eigenvalues --- 0.04891 0.05130 0.05340 0.05637 0.05689 Eigenvalues --- 0.05720 0.05853 0.06697 0.06958 0.07107 Eigenvalues --- 0.07808 0.08445 0.08683 0.09236 0.12389 Eigenvalues --- 0.14098 0.14974 0.15564 0.15954 0.15983 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16036 0.16048 0.16092 0.16283 0.17297 Eigenvalues --- 0.17612 0.19689 0.20530 0.20698 0.22100 Eigenvalues --- 0.22455 0.22747 0.23202 0.23779 0.24088 Eigenvalues --- 0.24270 0.24510 0.24900 0.24982 0.25012 Eigenvalues --- 0.25359 0.25972 0.26078 0.26956 0.27814 Eigenvalues --- 0.28384 0.28981 0.29877 0.31059 0.31652 Eigenvalues --- 0.32599 0.33768 0.34037 0.34138 0.34557 Eigenvalues --- 0.34572 0.34631 0.34911 0.34966 0.35170 Eigenvalues --- 0.35474 0.35497 0.35536 0.35620 0.35663 Eigenvalues --- 0.35694 0.35755 0.35909 0.36183 0.36407 Eigenvalues --- 0.37227 0.40004 0.40798 0.41991 0.42493 Eigenvalues --- 0.42946 0.43377 0.44299 0.46046 0.46090 Eigenvalues --- 0.46620 0.46869 0.47310 0.47502 0.47699 Eigenvalues --- 0.48093 0.49269 0.49535 0.50235 0.52482 Eigenvalues --- 0.52913 0.53385 0.55115 0.56590 0.60439 Eigenvalues --- 0.63699 0.65939 1.30032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.34731019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56967 0.43033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 -0.00000 0.00000 0.00000 3.29672 R2 3.24140 -0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 -0.00000 -0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65967 -0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 -0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49984 -0.00000 0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 -0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 -0.00000 0.00000 0.00000 2.61519 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 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2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71731 -0.00000 0.00000 -0.00000 -0.00000 2.71731 A1 1.56115 0.00000 -0.00000 0.00000 0.00000 1.56115 A2 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A3 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26352 0.00000 -0.00000 0.00000 0.00000 2.26352 A6 1.95013 -0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92930 0.00000 0.00000 -0.00000 -0.00000 1.92930 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94882 0.00000 0.00000 0.00000 0.00000 1.94882 A17 1.85776 0.00000 0.00000 0.00000 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1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11381 0.00000 0.00000 0.00000 0.00000 2.11381 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 A44 2.09231 -0.00000 -0.00000 -0.00000 -0.00000 2.09231 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07641 -0.00000 0.00000 -0.00000 0.00000 2.07641 A47 2.20330 -0.00000 -0.00000 -0.00000 -0.00000 2.20330 A48 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12640 0.00000 -0.00000 -0.00000 -0.00000 2.12640 A51 2.06686 -0.00000 -0.00000 0.00000 -0.00000 2.06686 A52 2.12464 0.00000 -0.00000 0.00000 0.00000 2.12464 A53 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A54 1.92503 0.00000 -0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21849 -0.00000 0.00000 -0.00000 -0.00000 2.21849 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25227 0.00000 -0.00000 -0.00000 -0.00000 2.25227 A60 2.06664 0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13464 -0.00000 0.00000 -0.00000 -0.00000 2.13464 A63 2.11791 0.00000 -0.00000 0.00000 0.00000 2.11791 A64 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08540 A65 2.07988 -0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A75 2.08683 0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A77 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A78 2.08716 0.00000 -0.00000 0.00000 0.00000 2.08716 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A81 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 A85 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 -0.00000 -0.00000 0.00000 0.00000 0.00622 D2 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D3 -0.00612 0.00000 -0.00000 -0.00000 -0.00000 -0.00612 D4 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D5 -2.90023 -0.00000 0.00000 0.00000 0.00000 -2.90023 D6 -0.82137 0.00000 0.00000 0.00000 0.00000 -0.82137 D7 1.30070 0.00000 0.00000 0.00000 0.00000 1.30070 D8 3.02895 -0.00000 -0.00000 0.00000 0.00000 3.02896 D9 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D10 -1.01987 -0.00000 -0.00000 0.00000 0.00000 -1.01987 D11 1.05749 -0.00000 -0.00000 0.00000 0.00000 1.05749 D12 3.12683 0.00000 -0.00000 0.00000 0.00000 3.12684 D13 1.96649 -0.00000 -0.00000 0.00000 0.00000 1.96649 D14 -2.23933 -0.00000 -0.00000 0.00000 0.00000 -2.23933 D15 -0.16999 -0.00000 -0.00000 0.00000 0.00000 -0.16999 D16 -0.01983 0.00000 -0.00000 0.00000 -0.00000 -0.01983 D17 3.12896 -0.00000 0.00000 0.00000 0.00000 3.12896 D18 -3.01907 0.00000 0.00000 -0.00000 -0.00000 -3.01907 D19 0.12972 0.00000 0.00000 -0.00000 -0.00000 0.12972 D20 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D22 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13231 0.00000 -0.00000 0.00000 0.00000 3.13231 D26 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D27 -3.13319 0.00000 -0.00000 -0.00000 -0.00000 -3.13319 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92894 0.00000 0.00000 0.00000 0.00000 -0.92894 D31 1.22442 -0.00000 0.00000 0.00000 0.00000 1.22442 D32 -3.00926 0.00000 0.00000 0.00000 0.00000 -3.00926 D33 -2.99502 0.00000 0.00000 0.00000 0.00000 -2.99502 D34 -0.84166 -0.00000 0.00000 0.00000 0.00000 -0.84166 D35 1.20785 0.00000 0.00000 0.00000 0.00000 1.20785 D36 1.16500 0.00000 0.00000 0.00000 0.00000 1.16500 D37 -2.96482 -0.00000 0.00000 -0.00000 0.00000 -2.96482 D38 -0.91531 0.00000 0.00000 0.00000 0.00000 -0.91531 D39 1.29052 0.00000 -0.00000 -0.00000 -0.00000 1.29052 D40 -0.78990 0.00000 -0.00000 -0.00000 -0.00000 -0.78990 D41 -2.90118 -0.00000 -0.00000 -0.00000 -0.00000 -2.90119 D42 -2.94491 -0.00000 -0.00000 -0.00000 -0.00000 -2.94491 D43 1.25785 0.00000 -0.00000 -0.00000 -0.00000 1.25785 D44 -0.85343 -0.00000 -0.00000 -0.00000 -0.00000 -0.85343 D45 -0.83211 -0.00000 -0.00000 -0.00000 -0.00000 -0.83211 D46 -2.91253 -0.00000 -0.00000 -0.00000 -0.00000 -2.91253 D47 1.25937 -0.00000 -0.00000 -0.00000 -0.00000 1.25937 D48 -3.04270 -0.00000 -0.00000 -0.00000 -0.00000 -3.04270 D49 0.10012 -0.00000 -0.00000 0.00000 0.00000 0.10012 D50 1.18216 0.00000 -0.00000 0.00000 0.00000 1.18216 D51 -1.95821 0.00000 -0.00000 0.00000 0.00000 -1.95821 D52 -0.93666 -0.00000 -0.00000 0.00000 -0.00000 -0.93666 D53 2.20617 -0.00000 -0.00000 0.00000 0.00000 2.20617 D54 1.10608 0.00000 0.00000 -0.00000 -0.00000 1.10608 D55 -0.99507 0.00000 0.00000 -0.00000 -0.00000 -0.99507 D56 -3.08738 0.00000 0.00000 -0.00000 -0.00000 -3.08738 D57 -1.06308 -0.00000 0.00000 -0.00000 -0.00000 -1.06308 D58 3.11896 -0.00000 0.00000 -0.00000 -0.00000 3.11896 D59 1.02665 -0.00000 0.00000 -0.00000 -0.00000 1.02665 D60 -3.12890 0.00000 0.00000 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-0.00402 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95711 0.00000 0.00000 0.00000 0.00001 -2.95710 D90 0.18455 0.00000 0.00000 0.00000 0.00001 0.18456 D91 0.19264 0.00000 0.00000 0.00000 0.00001 0.19264 D92 -2.94889 0.00000 0.00000 0.00000 0.00001 -2.94888 D93 3.14104 -0.00000 -0.00000 0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 -0.00000 -0.00000 0.00000 0.00000 -0.00219 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 -0.00000 0.00000 0.02107 D103 0.00804 -0.00000 0.00000 -0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 -0.00000 0.00000 -3.12059 D105 3.13519 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00352 0.00000 -0.00000 -0.00000 -0.00000 -0.00352 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13814 0.00000 -0.00000 0.00000 -0.00000 3.13814 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.273141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757955 -1.550520 2.613077 2 9 0 -3.555527 -0.924570 1.740346 3 9 0 -6.938712 -0.986791 -1.491408 4 8 0 -0.783474 0.306977 -1.221696 5 7 0 -2.204001 2.004675 0.784575 6 7 0 1.569257 -1.036863 0.238647 7 7 0 -1.994834 2.742648 -0.325202 8 7 0 -3.829988 3.466257 0.764784 9 7 0 8.696974 0.780107 -1.731273 10 6 0 -1.506692 -0.179422 -0.116595 11 6 0 -0.867540 -1.537758 0.291082 12 6 0 -1.387922 0.834111 1.047064 13 6 0 -2.976265 -0.397495 -0.489793 14 6 0 -0.783518 -2.491110 -0.903607 15 6 0 0.498783 -1.349398 0.899648 16 6 0 -3.934642 -0.764487 0.453108 17 6 0 -3.420262 -0.237430 -1.803049 18 6 0 2.669187 -0.932587 1.066593 19 6 0 -5.270052 -0.968622 0.152806 20 6 0 -4.752008 -0.433238 -2.158161 21 6 0 -3.306869 2.438555 1.412956 22 6 0 2.416325 -1.173631 2.389624 23 6 0 -5.651788 -0.795567 -1.169013 24 6 0 3.973980 -0.574156 0.479388 25 6 0 -2.993694 3.608029 -0.292560 26 6 0 5.158157 -0.666417 1.223065 27 6 0 4.034389 -0.132030 -0.848501 28 6 0 6.375432 -0.316962 0.660512 29 6 0 5.247212 0.218435 -1.422439 30 6 0 6.421092 0.127637 -0.666473 31 6 0 7.681763 0.489039 -1.256194 32 1 0 -1.519411 -1.969313 1.057795 33 1 0 -0.343622 1.144384 1.132034 34 1 0 -1.719059 0.407378 1.993679 35 1 0 -0.125273 -2.073285 -1.666037 36 1 0 -1.773605 -2.651045 -1.336467 37 1 0 -0.383523 -3.455318 -0.582971 38 1 0 -1.026644 1.241800 -1.341621 39 1 0 -2.695052 0.039562 -2.559102 40 1 0 -5.980302 -1.249230 0.920270 41 1 0 -5.093555 -0.309997 -3.178693 42 1 0 -3.674952 1.985492 2.323017 43 1 0 3.095637 -1.143302 3.228582 44 1 0 -3.115228 4.364803 -1.054148 45 1 0 5.135413 -1.024926 2.246344 46 1 0 3.117546 -0.064807 -1.422035 47 1 0 7.289624 -0.391559 1.238403 48 1 0 5.290886 0.562763 -2.449584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445177 0.000000 3 F 8.740896 4.679107 0.000000 4 O 4.531200 4.239655 6.295518 0.000000 5 N 4.975542 3.364609 6.045366 2.987507 0.000000 6 N 2.561244 5.341453 8.682231 3.077962 4.877138 7 N 5.885798 4.488957 6.301642 2.864191 1.349059 8 N 7.045101 4.506263 5.880834 4.817510 2.186423 9 N 9.345225 12.848418 15.737031 9.505914 11.254347 10 C 3.802583 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114746 6.351376 2.387177 3.818180 12 C 3.569825 2.876127 6.369521 2.406345 1.450898 13 C 4.990157 2.363657 4.129345 2.416670 2.826805 14 C 3.953215 4.138668 6.363561 2.816109 5.007975 15 C 1.744551 4.162293 7.820804 2.981252 4.309071 16 C 5.225301 1.351420 3.585387 3.725972 3.282263 17 C 6.219635 3.611939 3.610838 2.754451 3.633473 18 C 2.535007 6.261076 9.942738 4.323615 5.696930 19 C 6.536697 2.337054 2.342690 4.862695 4.317441 20 C 7.373785 4.107472 2.352160 4.144170 4.592978 21 C 5.820292 3.388159 5.775691 4.225227 1.341429 22 C 1.715275 6.012205 10.129859 5.047033 5.833115 23 C 7.480572 3.588220 1.340403 4.991880 4.852329 24 C 3.981047 7.642401 11.096899 5.128689 6.701565 25 C 7.009153 4.999281 6.173554 4.079867 2.086762 26 C 4.698463 8.732841 12.401825 6.498256 7.844003 27 C 4.972892 8.058354 11.025103 4.852195 6.793376 28 C 6.073733 10.007955 13.503550 7.428454 8.888873 29 C 6.290312 9.423263 12.245574 6.034676 7.973842 30 C 6.755944 10.316629 13.431561 7.228153 8.945448 31 C 8.189638 11.715554 14.696656 8.467264 10.207361 32 H 2.789387 2.388124 6.068988 3.304418 4.041769 33 H 3.266415 3.868714 7.410774 2.536683 2.078904 34 H 3.217548 2.282735 6.429177 3.350229 2.061179 35 H 4.400476 4.968866 6.901733 2.509246 5.191952 36 H 4.818594 3.952561 5.428819 3.121447 5.134178 37 H 3.891780 4.675906 7.063242 3.837029 5.915729 38 H 5.159600 4.537282 6.319937 0.973349 2.547323 39 H 6.418960 4.489456 4.494667 2.348254 3.909344 40 H 6.954170 2.580206 2.608374 5.832395 4.986659 41 H 8.326083 5.190392 2.590287 4.773604 5.423534 42 H 5.677867 2.970224 5.834076 4.872683 2.128583 43 H 2.451414 6.819140 11.090129 6.079127 6.630920 44 H 7.964994 5.998376 6.591645 4.683065 3.127529 45 H 4.424125 8.706236 12.639491 6.988167 8.073553 46 H 4.904808 7.434362 10.098673 3.923814 6.121335 47 H 6.774631 10.869836 14.500059 8.468467 9.801878 48 H 7.116457 9.900843 12.364558 6.202498 8.289284 6 7 8 9 10 6 N 0.000000 7 N 5.225455 0.000000 8 N 7.050302 2.253768 0.000000 9 N 7.614874 10.960993 13.052604 0.000000 10 C 3.212921 2.969898 4.411974 10.375099 0.000000 11 C 2.488298 4.469058 5.834438 10.047007 1.555568 12 C 3.591517 2.427750 3.601605 10.460746 1.547727 13 C 4.647708 3.294055 4.151071 11.797988 1.531822 14 C 2.992512 5.403153 6.895994 10.063082 2.546815 15 C 1.296347 4.946031 6.476649 8.869434 2.534467 16 C 5.514806 4.082722 4.243500 12.911817 2.561602 17 C 5.450038 3.618942 4.525367 12.160096 2.551322 18 C 1.380657 6.098978 7.853674 6.862623 4.405128 19 C 6.840189 4.972834 4.702814 14.201607 3.854646 20 C 6.787300 4.587810 4.959818 13.510350 3.842459 21 C 6.101979 2.198887 1.322857 12.519141 3.526184 22 C 2.315800 6.493523 7.948905 7.761793 4.760215 23 C 7.360926 5.157935 5.022119 14.445963 4.320769 24 C 2.460640 6.875704 8.792514 5.387738 5.527095 25 C 6.532820 1.321995 1.355530 12.113578 4.072705 26 C 3.739855 8.073669 9.903321 4.831539 6.815575 27 C 2.842092 6.699936 8.797658 4.832285 5.589410 28 C 4.878068 8.966281 10.884586 3.509095 7.921533 29 C 4.226386 7.747439 9.885740 3.508804 6.890482 30 C 5.071055 8.819442 10.875639 2.595988 7.952761 31 C 6.475002 9.979079 12.061036 1.158048 9.282953 32 H 3.328714 4.933689 5.913548 10.941331 2.140809 33 H 3.035636 2.721118 4.204844 9.490184 2.159691 34 H 3.997373 3.302536 3.914453 11.068330 2.200611 35 H 2.751985 5.337256 7.093682 9.272439 2.809947 36 H 4.032530 5.492133 6.787146 11.025503 2.769160 37 H 3.215172 6.409177 7.848743 10.085278 3.494354 38 H 3.798454 2.055005 4.152576 9.742368 1.936752 39 H 5.212525 3.575932 4.906989 11.446045 2.725068 40 H 7.583242 5.776699 5.184964 15.052287 4.715164 41 H 7.523272 5.202224 5.604259 13.909063 4.717953 42 H 6.401637 3.226320 2.155177 13.074967 3.916620 43 H 3.358702 7.324130 8.676556 7.724936 5.770676 44 H 7.265929 2.101912 2.150995 12.362713 4.910843 45 H 4.092488 8.464507 10.136279 5.635982 7.100416 46 H 2.469809 5.934751 8.094369 5.651507 4.806338 47 H 5.842818 9.923168 11.779339 3.488898 8.902595 48 H 4.861678 7.895987 10.097167 3.487786 7.225008 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521247 2.530142 0.000000 14 C 1.530758 3.902245 3.059837 0.000000 15 C 1.507538 2.889481 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840766 4.494083 17 C 3.548609 3.660840 1.395491 3.583363 4.888759 18 C 3.670979 4.425126 5.880458 4.269877 2.216360 19 C 4.441301 4.372697 2.449609 4.854171 5.829428 20 C 4.723118 4.816296 2.436799 4.643022 6.144945 21 C 4.797916 2.527939 3.431171 6.002946 5.393984 22 C 3.914107 4.506195 6.162261 4.777040 2.434725 23 C 5.056853 5.074190 2.788947 5.161915 6.512727 24 C 4.940072 5.572744 7.019717 5.312361 3.585333 25 C 5.598241 3.473862 4.010415 6.515962 6.180198 26 C 6.159290 6.718163 8.317152 6.569303 4.720257 27 C 5.225287 5.824779 7.024842 5.364747 4.127774 28 C 7.354418 7.857739 9.422522 7.643556 5.971441 29 C 6.588669 7.106512 8.299083 6.631781 5.513417 30 C 7.537546 8.025959 9.413676 7.669450 6.301437 31 C 8.921465 9.363933 10.722260 8.981457 7.721573 32 H 1.095000 2.806527 2.643495 2.158914 2.117171 33 H 2.859296 1.092727 3.455216 4.189768 2.642460 34 H 2.721668 1.089877 2.897589 4.203657 3.033478 35 H 2.160570 4.172307 3.509982 1.090488 2.737918 36 H 2.170087 4.239845 2.691047 1.092346 3.443580 37 H 2.162239 4.697343 4.010146 1.092017 2.722411 38 H 3.227534 2.450009 2.685874 3.766375 3.750270 39 H 3.735142 3.917183 2.133574 3.577559 4.908436 40 H 5.159406 5.044437 3.426073 5.645827 6.479893 41 H 5.604100 5.735653 3.423559 5.339447 6.999105 42 H 4.942025 2.860811 3.752159 6.229884 5.528792 43 H 4.948866 5.363906 7.158948 5.825754 3.494289 44 H 6.457707 4.456957 4.797634 7.243140 7.037790 45 H 6.334152 6.888265 8.583672 6.863354 4.839133 46 H 4.580967 5.215721 6.173677 4.623203 3.728043 47 H 8.291593 8.765768 10.410339 8.612313 6.866420 48 H 7.060428 7.543649 8.550360 6.972414 6.151257 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634393 6.767531 0.000000 19 C 1.383898 2.789576 7.991735 0.000000 20 C 2.756181 1.392118 8.106942 2.428080 0.000000 21 C 3.402189 4.185265 6.870066 4.129276 4.805049 22 C 6.652238 7.247118 1.368376 8.007857 8.521474 23 C 2.362379 2.386048 8.617153 1.386679 1.385388 24 C 7.910956 7.745820 1.475049 9.258207 9.116984 25 C 4.534347 4.153444 7.384627 5.130877 4.785810 26 C 9.125867 9.106628 2.508048 10.487342 10.473702 27 C 8.099360 7.516255 2.484402 9.395484 8.888571 28 C 10.321866 10.101043 3.778908 11.674748 11.479475 29 C 9.422858 8.687795 3.763821 10.700624 10.047406 30 C 10.454213 9.913492 4.266660 11.770975 11.286180 31 C 11.808213 11.139199 5.704583 13.109522 12.500511 32 H 2.765971 3.846698 4.315000 3.985938 4.811609 33 H 4.123124 4.470999 3.659933 5.449165 5.722598 34 H 2.942012 4.210108 4.680993 4.229864 5.209912 35 H 4.551376 3.774399 4.071543 5.567515 4.933418 36 H 3.381088 2.958836 5.335372 4.156155 3.803252 37 H 4.574328 4.589681 4.290020 5.532016 5.540564 38 H 3.962662 2.851394 4.917989 5.012564 4.165432 39 H 3.355069 1.083638 6.547197 3.873179 2.148340 40 H 2.153589 3.872211 8.656520 1.082680 3.413398 41 H 3.839221 2.167388 8.869624 3.400563 1.083203 42 H 3.335624 4.693684 7.095201 3.997618 5.204926 43 H 7.567799 8.282201 2.213698 8.914913 9.544984 44 H 5.408593 4.672734 8.125229 5.877536 5.188361 45 H 9.249293 9.498279 2.735436 10.614131 10.840242 46 H 7.330693 6.551176 2.673450 8.581889 7.912490 47 H 11.257882 11.134444 4.655177 12.619706 12.511565 48 H 9.762047 8.771682 4.633884 10.984124 10.096368 21 22 23 24 25 21 C 0.000000 22 C 6.837889 0.000000 23 C 4.756549 8.826170 0.000000 24 C 7.934655 2.536664 9.768402 0.000000 25 C 2.091538 7.702382 5.217786 8.163031 0.000000 26 C 9.018513 3.022544 11.072201 1.401372 9.328488 27 C 8.100381 3.766765 9.714166 1.400862 7.980668 28 C 10.094850 4.404343 12.174984 2.421967 10.202667 29 C 9.281202 4.948091 10.949002 2.422038 8.982122 30 C 10.212619 5.202998 12.118551 2.791750 10.044458 31 C 11.474973 6.616743 13.395573 4.229690 11.163426 32 H 4.769743 4.230472 4.838688 5.697224 5.924839 33 H 3.245710 3.817333 6.102037 4.692656 3.888689 34 H 2.642737 4.444970 5.188069 5.972200 4.134700 35 H 6.321349 4.870060 5.694029 4.863549 6.510884 36 H 5.984501 5.798450 4.302457 6.375385 6.461762 37 H 6.875131 4.677774 5.930627 5.330810 7.535795 38 H 3.770855 5.622324 5.056937 5.623168 3.250978 39 H 4.680463 7.217195 3.372251 7.354255 4.237966 40 H 4.581457 8.524556 2.163062 9.986884 5.829559 41 H 5.641811 9.388840 2.141545 9.781183 5.300011 42 H 1.081185 6.862080 4.882258 8.273870 3.152456 43 H 7.557664 1.079924 9.796796 2.941680 8.488436 44 H 3.135883 8.551719 5.751239 8.775074 1.080506 45 H 9.163098 2.726918 11.317287 2.162002 9.694983 46 H 7.455005 4.031122 8.803366 2.146701 7.218912 47 H 10.969306 5.068135 13.169625 3.406308 11.139443 48 H 9.610369 5.890340 11.100767 3.406714 9.086290 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805495 6.152582 8.075682 7.531600 8.391775 33 H 5.792828 4.971793 6.892282 6.216120 7.073171 34 H 7.003069 6.439806 8.235458 7.761088 8.568355 35 H 6.183916 4.662576 7.124371 5.845931 6.978400 36 H 7.651097 6.349515 8.708770 7.585064 8.678884 37 H 6.461420 5.534681 7.555065 6.775422 7.690730 38 H 6.962088 5.267317 7.824896 6.357286 7.560817 39 H 8.745061 6.945572 9.631547 8.025183 9.310954 40 H 11.157806 10.230871 12.393578 11.562846 12.578080 41 H 11.162442 9.422358 12.094511 10.502149 11.793637 42 H 9.287967 8.600951 10.443918 9.836460 10.691995 43 H 2.916078 4.304246 4.246749 5.302415 5.276873 44 H 9.947250 8.448717 10.720616 9.341222 10.442474 45 H 1.084502 3.404054 2.133945 3.875360 3.386130 46 H 3.394493 1.083541 3.874843 2.148419 3.394308 47 H 2.149170 3.875446 1.084098 3.409343 2.156957 48 H 3.875158 2.150579 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801001 0.000000 33 H 8.398804 3.329129 0.000000 34 H 9.947049 2.562108 1.782536 0.000000 35 H 8.226984 3.061649 4.269691 4.699719 0.000000 36 H 9.963461 2.502372 4.748013 4.521813 1.777477 37 H 9.003333 2.488085 4.909184 4.831480 1.774751 38 H 8.741298 4.038721 2.568068 3.507124 3.450725 39 H 10.467945 4.301123 4.513794 4.670724 3.444626 40 H 13.943120 4.520729 6.127511 4.696249 6.453636 41 H 12.943848 5.785816 6.577192 6.217337 5.484628 42 H 12.001045 4.678422 3.636435 2.534645 6.707193 43 H 6.618935 5.166553 4.632227 5.206812 5.932657 44 H 11.473334 6.864981 4.778315 5.186497 7.124831 45 H 4.587347 6.825774 5.997284 7.007076 6.639322 46 H 4.600687 5.592680 4.468231 5.939933 3.822223 47 H 2.674366 8.951034 7.786968 9.075522 8.139082 48 H 2.673183 8.068039 6.701787 8.300966 6.074328 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963864 4.801257 0.000000 39 H 3.095685 4.632758 2.389816 0.000000 40 H 4.975364 6.200847 5.988332 4.955794 0.000000 41 H 4.460534 6.230186 4.724688 2.501780 4.297672 42 H 6.205193 6.991472 4.582159 5.346207 4.212573 43 H 6.842696 5.654902 6.600657 8.272154 9.365479 44 H 7.148551 8.296898 3.768020 4.598820 6.604873 45 H 7.950807 6.661117 7.482144 9.248871 11.196781 46 H 5.533472 4.945410 4.346032 5.923690 9.468901 47 H 9.689033 8.460568 8.859159 10.691148 13.301419 48 H 7.840576 7.199176 6.449795 8.003807 11.902895 41 42 43 44 45 41 H 0.000000 42 H 6.127848 0.000000 43 H 10.431224 7.513340 0.000000 44 H 5.502838 4.168891 9.341084 0.000000 45 H 11.600601 9.310801 2.267045 10.393051 0.000000 46 H 8.400485 8.022915 4.774083 7.655342 4.295418 47 H 13.147643 11.271587 4.702707 11.667893 2.461244 48 H 10.446527 10.256126 6.322290 9.330889 4.959503 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617380 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6561503284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2135 1083. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000766 -0.000003126 -0.000001997 2 9 0.000000493 -0.000002447 -0.000000155 3 9 -0.000000348 0.000001277 0.000000615 4 8 -0.000000311 0.000001453 0.000000670 5 7 -0.000000086 -0.000001164 0.000003234 6 7 0.000000017 -0.000000202 -0.000001535 7 7 -0.000000116 0.000000232 0.000004018 8 7 -0.000000100 -0.000001390 0.000005266 9 7 -0.000000582 0.000002704 -0.000001070 10 6 -0.000000099 -0.000000026 0.000000271 11 6 0.000000174 -0.000000404 -0.000001529 12 6 0.000000223 -0.000001390 0.000001459 13 6 -0.000000187 0.000000336 0.000000338 14 6 -0.000000046 0.000001026 -0.000002748 15 6 0.000000459 -0.000001104 -0.000001722 16 6 0.000000286 -0.000000823 0.000000082 17 6 -0.000000352 0.000001925 0.000000794 18 6 0.000000265 -0.000001151 -0.000001710 19 6 0.000000124 -0.000000629 0.000000289 20 6 -0.000000474 0.000002290 0.000000706 21 6 0.000000266 -0.000002016 0.000003823 22 6 0.000000658 -0.000002778 -0.000001854 23 6 -0.000000245 0.000000976 0.000000572 24 6 0.000000197 -0.000000293 -0.000001590 25 6 -0.000000475 0.000000231 0.000005294 26 6 0.000000464 -0.000001038 -0.000001927 27 6 -0.000000200 0.000001275 -0.000001201 28 6 0.000000134 -0.000000295 -0.000001801 29 6 -0.000000402 0.000002018 -0.000000982 30 6 -0.000000349 0.000001220 -0.000001257 31 6 -0.000000053 0.000002196 -0.000001361 32 1 0.000000413 -0.000001431 -0.000001927 33 1 0.000000193 -0.000001433 0.000001597 34 1 0.000000475 -0.000002590 0.000001016 35 1 -0.000000266 0.000002001 -0.000002397 36 1 -0.000000130 0.000001478 -0.000002693 37 1 0.000000114 0.000000660 -0.000004033 38 1 -0.000000427 0.000001529 0.000001885 39 1 -0.000000670 0.000002914 0.000000820 40 1 0.000000312 -0.000001609 0.000000074 41 1 -0.000000788 0.000003494 0.000000990 42 1 0.000000418 -0.000003144 0.000003417 43 1 0.000000902 -0.000003733 -0.000002069 44 1 -0.000000583 0.000001032 0.000006220 45 1 0.000000608 -0.000002327 -0.000002407 46 1 -0.000000358 0.000001893 -0.000000753 47 1 0.000000335 -0.000000933 -0.000002175 48 1 -0.000000649 0.000003318 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000103 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 18 51 DE= 1.68D-11 DEPred=-3.27D-12 R=-5.14D+00 Trust test=-5.14D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00044 0.00279 0.00323 0.00451 0.00608 Eigenvalues --- 0.00896 0.00955 0.01337 0.01502 0.01537 Eigenvalues --- 0.01625 0.01828 0.01940 0.02091 0.02105 Eigenvalues --- 0.02149 0.02154 0.02186 0.02190 0.02200 Eigenvalues --- 0.02201 0.02208 0.02216 0.02238 0.02266 Eigenvalues --- 0.02271 0.02282 0.02284 0.02308 0.02476 Eigenvalues --- 0.02505 0.02628 0.02830 0.02902 0.04059 Eigenvalues --- 0.04902 0.05162 0.05351 0.05639 0.05703 Eigenvalues --- 0.05727 0.05829 0.06751 0.07195 0.07395 Eigenvalues --- 0.07861 0.08494 0.08705 0.09239 0.12421 Eigenvalues --- 0.14232 0.15021 0.15409 0.15967 0.15983 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16012 Eigenvalues --- 0.16033 0.16045 0.16095 0.16287 0.17304 Eigenvalues --- 0.17755 0.19946 0.20408 0.20755 0.22105 Eigenvalues --- 0.22462 0.22752 0.23173 0.23742 0.24099 Eigenvalues --- 0.24281 0.24546 0.24908 0.24978 0.25019 Eigenvalues --- 0.25381 0.25974 0.26116 0.27051 0.27884 Eigenvalues --- 0.28451 0.28973 0.29859 0.31114 0.31668 Eigenvalues --- 0.32616 0.33770 0.34068 0.34132 0.34569 Eigenvalues --- 0.34571 0.34637 0.34906 0.34965 0.35247 Eigenvalues --- 0.35474 0.35498 0.35549 0.35630 0.35678 Eigenvalues --- 0.35695 0.35777 0.35911 0.36184 0.36421 Eigenvalues --- 0.37347 0.40122 0.41114 0.42000 0.42550 Eigenvalues --- 0.42957 0.43396 0.44297 0.46072 0.46171 Eigenvalues --- 0.46626 0.46834 0.47354 0.47515 0.47708 Eigenvalues --- 0.48126 0.49478 0.49601 0.50515 0.52492 Eigenvalues --- 0.52910 0.53455 0.55147 0.56578 0.60461 Eigenvalues --- 0.63657 0.66036 1.30038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.02973805D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17899 0.82101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 -0.00000 0.00000 -0.00000 3.29672 R2 3.24140 0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 -0.00000 0.00000 -0.00000 0.00000 2.55381 R4 2.53299 0.00000 -0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 0.00000 0.00000 0.00000 2.65967 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 -0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49984 -0.00000 0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 -0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 -0.00000 0.00000 -0.00000 2.61519 R30 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 -0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64821 0.00000 -0.00000 0.00000 0.00000 2.64821 R41 2.64725 0.00000 -0.00000 0.00000 0.00000 2.64725 R42 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71731 0.00000 0.00000 0.00000 0.00000 2.71731 A1 1.56115 -0.00000 -0.00000 0.00000 0.00000 1.56115 A2 1.87578 -0.00000 -0.00000 0.00000 0.00000 1.87578 A3 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26352 -0.00000 -0.00000 -0.00000 -0.00000 2.26352 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92930 -0.00000 0.00000 -0.00000 0.00000 1.92930 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91105 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94882 -0.00000 -0.00000 0.00000 0.00000 1.94882 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92104 0.00000 0.00000 -0.00000 -0.00000 1.92104 A19 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A20 1.88193 0.00000 -0.00000 0.00000 0.00000 1.88193 A21 1.92745 0.00000 -0.00000 -0.00000 -0.00000 1.92745 A22 1.89919 0.00000 0.00000 -0.00000 0.00000 1.89919 A23 1.87772 -0.00000 0.00000 -0.00000 0.00000 1.87772 A24 1.89414 0.00000 0.00000 0.00000 0.00000 1.89414 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91134 0.00000 0.00000 0.00000 0.00000 1.91134 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11552 -0.00000 0.00000 0.00000 0.00000 2.11552 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A33 1.90304 -0.00000 -0.00000 0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 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0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21849 -0.00000 0.00000 -0.00000 -0.00000 2.21849 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 -0.00000 0.00000 0.00000 2.10963 A59 2.25227 0.00000 0.00000 -0.00000 0.00000 2.25227 A60 2.06664 0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08191 0.00000 -0.00000 0.00000 0.00000 2.08191 A62 2.13464 -0.00000 0.00000 -0.00000 0.00000 2.13464 A63 2.11791 0.00000 -0.00000 0.00000 -0.00000 2.11791 A64 2.08540 -0.00000 0.00000 -0.00000 -0.00000 2.08540 A65 2.07988 0.00000 -0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 -0.00000 0.00000 0.00000 2.07695 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07697 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0.00000 0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.916512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757957 -1.550513 2.613080 2 9 0 -3.555529 -0.924574 1.740344 3 9 0 -6.938708 -0.986792 -1.491416 4 8 0 -0.783472 0.306982 -1.221689 5 7 0 -2.204007 2.004676 0.784579 6 7 0 1.569258 -1.036861 0.238649 7 7 0 -1.994835 2.742653 -0.325194 8 7 0 -3.830002 3.466248 0.764778 9 7 0 8.696976 0.780095 -1.731281 10 6 0 -1.506691 -0.179420 -0.116591 11 6 0 -0.867538 -1.537755 0.291086 12 6 0 -1.387926 0.834113 1.047069 13 6 0 -2.976263 -0.397494 -0.489793 14 6 0 -0.783517 -2.491107 -0.903602 15 6 0 0.498785 -1.349393 0.899651 16 6 0 -3.934642 -0.764489 0.453106 17 6 0 -3.420258 -0.237426 -1.803049 18 6 0 2.669189 -0.932584 1.066594 19 6 0 -5.270051 -0.968625 0.152802 20 6 0 -4.752003 -0.433235 -2.158163 21 6 0 -3.306882 2.438548 1.412952 22 6 0 2.416328 -1.173626 2.389626 23 6 0 -5.651785 -0.795567 -1.169019 24 6 0 3.973982 -0.574156 0.479387 25 6 0 -2.993701 3.608028 -0.292558 26 6 0 5.158160 -0.666420 1.223062 27 6 0 4.034390 -0.132030 -0.848502 28 6 0 6.375435 -0.316967 0.660508 29 6 0 5.247214 0.218432 -1.422442 30 6 0 6.421094 0.127632 -0.666478 31 6 0 7.681765 0.489030 -1.256200 32 1 0 -1.519409 -1.969310 1.057800 33 1 0 -0.343627 1.144388 1.132042 34 1 0 -1.719064 0.407379 1.993683 35 1 0 -0.125273 -2.073281 -1.666033 36 1 0 -1.773605 -2.651043 -1.336461 37 1 0 -0.383521 -3.455315 -0.582966 38 1 0 -1.026642 1.241805 -1.341614 39 1 0 -2.695047 0.039569 -2.559100 40 1 0 -5.980302 -1.249236 0.920264 41 1 0 -5.093549 -0.309992 -3.178696 42 1 0 -3.674970 1.985481 2.323008 43 1 0 3.095641 -1.143296 3.228583 44 1 0 -3.115233 4.364802 -1.054146 45 1 0 5.135416 -1.024929 2.246341 46 1 0 3.117546 -0.064804 -1.422034 47 1 0 7.289627 -0.391567 1.238397 48 1 0 5.290886 0.562761 -2.449587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445181 0.000000 3 F 8.740900 4.679107 0.000000 4 O 4.531197 4.239655 6.295518 0.000000 5 N 4.975542 3.364610 6.045364 2.987507 0.000000 6 N 2.561244 5.341455 8.682231 3.077960 4.877142 7 N 5.885796 4.488960 6.301644 2.864192 1.349059 8 N 7.045103 4.506260 5.880819 4.817506 2.186423 9 N 9.345225 12.848422 15.737028 9.505914 11.254358 10 C 3.802583 2.863773 5.661166 1.407436 2.463459 11 C 2.834441 3.114744 6.351376 2.387177 3.818180 12 C 3.569824 2.876128 6.369520 2.406345 1.450898 13 C 4.990158 2.363657 4.129345 2.416670 2.826804 14 C 3.953216 4.138663 6.363558 2.816111 5.007975 15 C 1.744551 4.162295 7.820805 2.981250 4.309073 16 C 5.225304 1.351420 3.585387 3.725971 3.282262 17 C 6.219636 3.611939 3.610839 2.754451 3.633470 18 C 2.535007 6.261079 9.942738 4.323613 5.696935 19 C 6.536700 2.337053 2.342690 4.862695 4.317440 20 C 7.373787 4.107472 2.352160 4.144170 4.592976 21 C 5.820295 3.388155 5.775679 4.225223 1.341429 22 C 1.715275 6.012210 10.129861 5.047030 5.833118 23 C 7.480575 3.588220 1.340403 4.991880 4.852327 24 C 3.981047 7.642405 11.096898 5.128687 6.701572 25 C 7.009152 4.999282 6.173549 4.079865 2.086762 26 C 4.698463 8.732846 12.401825 6.498255 7.844012 27 C 4.972892 8.058357 11.025100 4.852194 6.793383 28 C 6.073733 10.007961 13.503549 7.428453 8.888883 29 C 6.290312 9.423267 12.245571 6.034675 7.973850 30 C 6.755944 10.316634 13.431559 7.228153 8.945458 31 C 8.189638 11.715559 14.696653 8.467264 10.207372 32 H 2.789387 2.388122 6.068991 3.304418 4.041768 33 H 3.266412 3.868714 7.410773 2.536683 2.078904 34 H 3.217550 2.282736 6.429177 3.350229 2.061179 35 H 4.400477 4.968862 6.901728 2.509247 5.191952 36 H 4.818594 3.952554 5.428816 3.121450 5.134177 37 H 3.891781 4.675902 7.063241 3.837031 5.915729 38 H 5.159597 4.537282 6.319938 0.973348 2.547323 39 H 6.418960 4.489456 4.494667 2.348254 3.909342 40 H 6.954174 2.580206 2.608374 5.832395 4.986658 41 H 8.326085 5.190392 2.590287 4.773604 5.423531 42 H 5.677872 2.970216 5.834057 4.872679 2.128583 43 H 2.451414 6.819146 11.090133 6.079124 6.630923 44 H 7.964992 5.998378 6.591641 4.683064 3.127529 45 H 4.424125 8.706241 12.639493 6.988166 8.073561 46 H 4.904808 7.434364 10.098670 3.923812 6.121341 47 H 6.774631 10.869842 14.500059 8.468466 9.801889 48 H 7.116457 9.900846 12.364553 6.202497 8.289292 6 7 8 9 10 6 N 0.000000 7 N 5.225457 0.000000 8 N 7.050306 2.253768 0.000000 9 N 7.614874 10.961000 13.052621 0.000000 10 C 3.212922 2.969900 4.411970 10.375101 0.000000 11 C 2.488297 4.469059 5.834434 10.047006 1.555568 12 C 3.591521 2.427750 3.601605 10.460755 1.547727 13 C 4.647708 3.294057 4.151062 11.797988 1.531822 14 C 2.992511 5.403155 6.895988 10.063079 2.546815 15 C 1.296346 4.946032 6.476650 8.869434 2.534467 16 C 5.514807 4.082725 4.243492 12.911818 2.561602 17 C 5.450037 3.618944 4.525354 12.160093 2.551322 18 C 1.380657 6.098980 7.853681 6.862623 4.405129 19 C 6.840189 4.972837 4.702803 14.201607 3.854646 20 C 6.787299 4.587812 4.959803 13.510346 3.842459 21 C 6.101983 2.198887 1.322857 12.519157 3.526180 22 C 2.315800 6.493523 7.948911 7.761794 4.760215 23 C 7.360925 5.157938 5.022105 14.445961 4.320768 24 C 2.460640 6.875707 8.792524 5.387738 5.527096 25 C 6.532822 1.321995 1.355530 12.113589 4.072704 26 C 3.739854 8.073674 9.903334 4.831539 6.815577 27 C 2.842092 6.699940 8.797667 4.832285 5.589412 28 C 4.878067 8.966286 10.884600 3.509096 7.921535 29 C 4.226386 7.747445 9.885751 3.508804 6.890484 30 C 5.071055 8.819448 10.875652 2.595988 7.952763 31 C 6.475002 9.979086 12.061051 1.158048 9.282955 32 H 3.328714 4.933689 5.913543 10.941331 2.140809 33 H 3.035642 2.721117 4.204846 9.490196 2.159692 34 H 3.997379 3.302536 3.914453 11.068341 2.200611 35 H 2.751985 5.337259 7.093677 9.272437 2.809947 36 H 4.032529 5.492136 6.787137 11.025500 2.769160 37 H 3.215170 6.409179 7.848738 10.085274 3.494354 38 H 3.798453 2.055006 4.152573 9.742370 1.936752 39 H 5.212523 3.575932 4.906976 11.446041 2.725068 40 H 7.583243 5.776703 5.184955 15.052288 4.715164 41 H 7.523270 5.202225 5.604242 13.909058 4.717953 42 H 6.401643 3.226320 2.155177 13.074986 3.916614 43 H 3.358702 7.324129 8.676563 7.724936 5.770677 44 H 7.265930 2.101912 2.150995 12.362723 4.910842 45 H 4.092487 8.464511 10.136292 5.635982 7.100418 46 H 2.469809 5.934754 8.094375 5.651507 4.806339 47 H 5.842818 9.923174 11.779355 3.488898 8.902597 48 H 4.861678 7.895992 10.097177 3.487786 7.225009 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902245 3.059835 0.000000 15 C 1.507538 2.889483 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840762 4.494084 17 C 3.548610 3.660839 1.395491 3.583363 4.888758 18 C 3.670979 4.425131 5.880458 4.269876 2.216360 19 C 4.441301 4.372697 2.449609 4.854167 5.829429 20 C 4.723119 4.816295 2.436799 4.643021 6.144945 21 C 4.797912 2.527939 3.431163 6.002940 5.393986 22 C 3.914107 4.506198 6.162262 4.777040 2.434725 23 C 5.056853 5.074189 2.788947 5.161912 6.512728 24 C 4.940071 5.572750 7.019718 5.312359 3.585333 25 C 5.598239 3.473862 4.010412 6.515959 6.180198 26 C 6.159290 6.718171 8.317153 6.569301 4.720257 27 C 5.225287 5.824786 7.024842 5.364746 4.127774 28 C 7.354417 7.857747 9.422523 7.643553 5.971441 29 C 6.588669 7.106520 8.299083 6.631780 5.513417 30 C 7.537546 8.025967 9.413676 7.669448 6.301437 31 C 8.921465 9.363943 10.722260 8.981455 7.721573 32 H 1.095000 2.806525 2.643497 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189770 2.642462 34 H 2.721668 1.089877 2.897589 4.203657 3.033481 35 H 2.160570 4.172309 3.509979 1.090488 2.737919 36 H 2.170087 4.239844 2.691045 1.092346 3.443580 37 H 2.162239 4.697344 4.010145 1.092017 2.722411 38 H 3.227534 2.450009 2.685875 3.766377 3.750268 39 H 3.735144 3.917183 2.133574 3.577561 4.908436 40 H 5.159405 5.044437 3.426073 5.645822 6.479894 41 H 5.604102 5.735652 3.423559 5.339447 6.999105 42 H 4.942020 2.860811 3.752147 6.229876 5.528794 43 H 4.948866 5.363909 7.158950 5.825754 3.494289 44 H 6.457706 4.456956 4.797632 7.243139 7.037790 45 H 6.334152 6.888272 8.583674 6.863351 4.839132 46 H 4.580968 5.215727 6.173676 4.623203 3.728043 47 H 8.291592 8.765776 10.410340 8.612310 6.866420 48 H 7.060428 7.543657 8.550359 6.972413 6.151257 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634395 6.767530 0.000000 19 C 1.383898 2.789576 7.991736 0.000000 20 C 2.756181 1.392118 8.106941 2.428081 0.000000 21 C 3.402180 4.185254 6.870074 4.129266 4.805036 22 C 6.652241 7.247118 1.368376 8.007861 8.521475 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910958 7.745818 1.475049 9.258209 9.116982 25 C 4.534345 4.153438 7.384630 5.130874 4.785803 26 C 9.125870 9.106627 2.508048 10.487344 10.473700 27 C 8.099361 7.516252 2.484402 9.395484 8.888568 28 C 10.321868 10.101041 3.778908 11.674749 11.479473 29 C 9.422859 8.687792 3.763821 10.700624 10.047402 30 C 10.454215 9.913489 4.266660 11.770976 11.286177 31 C 11.808215 11.139196 5.704584 13.109523 12.500508 32 H 2.765971 3.846701 4.315000 3.985939 4.811612 33 H 4.123124 4.470998 3.659939 5.449165 5.722598 34 H 2.942012 4.210107 4.681000 4.229863 5.209911 35 H 4.551371 3.774396 4.071542 5.567510 4.933414 36 H 3.381082 2.958838 5.335371 4.156149 3.803252 37 H 4.574325 4.589682 4.290018 5.532012 5.540564 38 H 3.962663 2.851394 4.917987 5.012564 4.165433 39 H 3.355069 1.083638 6.547195 3.873179 2.148339 40 H 2.153589 3.872211 8.656522 1.082680 3.413398 41 H 3.839221 2.167389 8.869622 3.400563 1.083203 42 H 3.335611 4.693670 7.095212 3.997602 5.204910 43 H 7.567803 8.282201 2.213698 8.914917 9.544985 44 H 5.408592 4.672730 8.125231 5.877535 5.188356 45 H 9.249296 9.498278 2.735436 10.614134 10.840241 46 H 7.330693 6.551172 2.673450 8.581888 7.912486 47 H 11.257885 11.134442 4.655177 12.619709 12.511564 48 H 9.762048 8.771679 4.633884 10.984123 10.096364 21 22 23 24 25 21 C 0.000000 22 C 6.837896 0.000000 23 C 4.756536 8.826172 0.000000 24 C 7.934666 2.536664 9.768401 0.000000 25 C 2.091538 7.702384 5.217781 8.163036 0.000000 26 C 9.018527 3.022544 11.072201 1.401372 9.328496 27 C 8.100390 3.766765 9.714164 1.400862 7.980674 28 C 10.094865 4.404344 12.174984 2.421967 10.202677 29 C 9.281214 4.948091 10.948999 2.422038 8.982130 30 C 10.212634 5.202998 12.118549 2.791750 10.044467 31 C 11.474989 6.616744 13.395571 4.229690 11.163436 32 H 4.769738 4.230472 4.838691 5.697224 5.924837 33 H 3.245712 3.817336 6.102036 4.692664 3.888689 34 H 2.642738 4.444976 5.188068 5.972209 4.134701 35 H 6.321344 4.870060 5.694024 4.863548 6.510882 36 H 5.984492 5.798450 4.302454 6.375384 6.461759 37 H 6.875125 4.677773 5.930626 5.330807 7.535793 38 H 3.770852 5.622321 5.056938 5.623167 3.250976 39 H 4.680453 7.217193 3.372251 7.354252 4.237959 40 H 4.581448 8.524561 2.163063 9.986886 5.829557 41 H 5.641798 9.388840 2.141545 9.781180 5.300003 42 H 1.081185 6.862091 4.882241 8.273884 3.152456 43 H 7.557673 1.079924 9.796799 2.941680 8.488438 44 H 3.135883 8.551720 5.751235 8.775079 1.080506 45 H 9.163112 2.726919 11.317288 2.162002 9.694990 46 H 7.455012 4.031122 8.803363 2.146701 7.218916 47 H 10.969323 5.068135 13.169625 3.406308 11.139453 48 H 9.610380 5.890340 11.100764 3.406714 9.086297 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805495 6.152582 8.075681 7.531600 8.391774 33 H 5.792838 4.971803 6.892292 6.216130 7.073182 34 H 7.003079 6.439814 8.235469 7.761097 8.568365 35 H 6.183915 4.662575 7.124369 5.845930 6.978399 36 H 7.651095 6.349514 8.708768 7.585063 8.678882 37 H 6.461416 5.534678 7.555060 6.775419 7.690725 38 H 6.962088 5.267317 7.824896 6.357286 7.560817 39 H 8.745058 6.945568 9.631543 8.025178 9.310950 40 H 11.157809 10.230872 12.393581 11.562847 12.578082 41 H 11.162440 9.422353 12.094508 10.502144 11.793632 42 H 9.287984 8.600963 10.443936 9.836474 10.692012 43 H 2.916078 4.304246 4.246750 5.302415 5.276874 44 H 9.947256 8.448722 10.720624 9.341228 10.442482 45 H 1.084502 3.404054 2.133945 3.875360 3.386130 46 H 3.394493 1.083541 3.874843 2.148419 3.394308 47 H 2.149170 3.875446 1.084098 3.409343 2.156957 48 H 3.875159 2.150579 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801001 0.000000 33 H 8.398815 3.329127 0.000000 34 H 9.947059 2.562106 1.782536 0.000000 35 H 8.226982 3.061649 4.269695 4.699720 0.000000 36 H 9.963459 2.502371 4.748014 4.521811 1.777477 37 H 9.003328 2.488085 4.909186 4.831480 1.774751 38 H 8.741299 4.038721 2.568068 3.507124 3.450726 39 H 10.467941 4.301126 4.513793 4.670723 3.444625 40 H 13.943122 4.520730 6.127511 4.696249 6.453631 41 H 12.943843 5.785820 6.577191 6.217336 5.484624 42 H 12.001063 4.678414 3.636439 2.534645 6.707186 43 H 6.618935 5.166554 4.632229 5.206818 5.932658 44 H 11.473343 6.864980 4.778315 5.186497 7.124829 45 H 4.587347 6.825773 5.997292 7.007085 6.639320 46 H 4.600687 5.592680 4.468240 5.939939 3.822223 47 H 2.674366 8.951034 7.786979 9.075533 8.139080 48 H 2.673183 8.068039 6.701797 8.300975 6.074327 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963868 4.801259 0.000000 39 H 3.095690 4.632760 2.389816 0.000000 40 H 4.975357 6.200843 5.988333 4.955794 0.000000 41 H 4.460536 6.230187 4.724688 2.501780 4.297672 42 H 6.205180 6.991465 4.582156 5.346195 4.212558 43 H 6.842695 5.654901 6.600653 8.272152 9.365485 44 H 7.148550 8.296897 3.768018 4.598814 6.604873 45 H 7.950805 6.661113 7.482143 9.248869 11.196785 46 H 5.533472 4.945408 4.346032 5.923686 9.468901 47 H 9.689030 8.460562 8.859159 10.691145 13.301423 48 H 7.840575 7.199173 6.449796 8.003802 11.902895 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.431225 7.513353 0.000000 44 H 5.502831 4.168891 9.341085 0.000000 45 H 11.600599 9.310819 2.267046 10.393057 0.000000 46 H 8.400480 8.022923 4.774083 7.655344 4.295418 47 H 13.147639 11.271607 4.702708 11.667901 2.461244 48 H 10.446520 10.256138 6.322290 9.330895 4.959503 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617380 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6562195512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3360 2949. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000000718 -0.000003175 -0.000001940 2 9 0.000000507 -0.000002419 -0.000000109 3 9 -0.000000236 0.000001288 0.000000648 4 8 -0.000000354 0.000001413 0.000000669 5 7 0.000000124 -0.000001129 0.000002913 6 7 0.000000337 -0.000000167 -0.000001515 7 7 -0.000000382 0.000000231 0.000003877 8 7 -0.000000091 -0.000001091 0.000005280 9 7 -0.000000371 0.000002794 -0.000001168 10 6 0.000000094 0.000000016 0.000000264 11 6 0.000000153 -0.000000428 -0.000001574 12 6 0.000000184 -0.000001424 0.000001486 13 6 -0.000000008 0.000000381 0.000000426 14 6 -0.000000042 0.000001014 -0.000002757 15 6 0.000000173 -0.000001126 -0.000001625 16 6 0.000000069 -0.000000912 0.000000246 17 6 -0.000000539 0.000001943 0.000000516 18 6 0.000000509 -0.000001086 -0.000001686 19 6 0.000000067 -0.000000598 0.000000164 20 6 -0.000000536 0.000002247 0.000000813 21 6 0.000000118 -0.000002031 0.000004052 22 6 0.000000717 -0.000002742 -0.000002123 23 6 -0.000000216 0.000000986 0.000000539 24 6 0.000000092 -0.000000320 -0.000001605 25 6 -0.000000236 -0.000000003 0.000005311 26 6 0.000000182 -0.000001126 -0.000002052 27 6 -0.000000223 0.000001245 -0.000000900 28 6 0.000000216 -0.000000330 -0.000001854 29 6 -0.000000390 0.000002092 -0.000000938 30 6 -0.000000046 0.000001324 -0.000001415 31 6 -0.000000588 0.000002017 -0.000001109 32 1 0.000000403 -0.000001433 -0.000001934 33 1 0.000000186 -0.000001427 0.000001586 34 1 0.000000455 -0.000002619 0.000001063 35 1 -0.000000252 0.000002019 -0.000002408 36 1 -0.000000143 0.000001474 -0.000002692 37 1 0.000000120 0.000000670 -0.000004021 38 1 -0.000000431 0.000001540 0.000001903 39 1 -0.000000623 0.000002902 0.000000820 40 1 0.000000341 -0.000001594 0.000000068 41 1 -0.000000760 0.000003481 0.000001021 42 1 0.000000405 -0.000003162 0.000003522 43 1 0.000000878 -0.000003735 -0.000002080 44 1 -0.000000593 0.000001019 0.000006237 45 1 0.000000645 -0.000002354 -0.000002434 46 1 -0.000000324 0.000001939 -0.000000755 47 1 0.000000343 -0.000000967 -0.000002186 48 1 -0.000000650 0.000003361 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000051 Search for a local minimum. Step number 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 18 52 DE= -3.27D-11 DEPred=-4.92D-12 R= 6.66D+00 Trust test= 6.66D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00113 0.00222 0.00341 0.00456 0.00551 Eigenvalues --- 0.00870 0.00940 0.01235 0.01472 0.01506 Eigenvalues --- 0.01602 0.01828 0.01916 0.02093 0.02105 Eigenvalues --- 0.02149 0.02153 0.02182 0.02189 0.02198 Eigenvalues --- 0.02200 0.02207 0.02216 0.02238 0.02260 Eigenvalues --- 0.02270 0.02275 0.02283 0.02307 0.02471 Eigenvalues --- 0.02504 0.02553 0.02818 0.02856 0.04063 Eigenvalues --- 0.04886 0.05129 0.05349 0.05638 0.05700 Eigenvalues --- 0.05717 0.05818 0.06713 0.07047 0.07121 Eigenvalues --- 0.07706 0.08346 0.08677 0.09189 0.11894 Eigenvalues --- 0.12628 0.14800 0.15405 0.15967 0.15987 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16013 Eigenvalues --- 0.16025 0.16045 0.16094 0.16275 0.17236 Eigenvalues --- 0.17516 0.18946 0.20416 0.20443 0.22090 Eigenvalues --- 0.22426 0.22749 0.23222 0.23784 0.24038 Eigenvalues --- 0.24294 0.24603 0.24891 0.24983 0.25008 Eigenvalues --- 0.25347 0.25979 0.26103 0.27019 0.27838 Eigenvalues --- 0.28028 0.28966 0.29853 0.30960 0.31567 Eigenvalues --- 0.32448 0.33750 0.34089 0.34144 0.34537 Eigenvalues --- 0.34572 0.34648 0.34901 0.34973 0.35078 Eigenvalues --- 0.35464 0.35495 0.35507 0.35616 0.35664 Eigenvalues --- 0.35694 0.35776 0.35922 0.36184 0.36424 Eigenvalues --- 0.37223 0.39872 0.40478 0.41996 0.42249 Eigenvalues --- 0.42800 0.43356 0.44300 0.45916 0.46086 Eigenvalues --- 0.46482 0.46779 0.47355 0.47529 0.47680 Eigenvalues --- 0.48100 0.48779 0.49567 0.50210 0.52411 Eigenvalues --- 0.52912 0.53370 0.55142 0.56589 0.60368 Eigenvalues --- 0.63546 0.65939 1.30064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.27755611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13004964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 0.00000 0.00000 0.00000 3.29672 R2 3.24140 0.00000 0.00000 -0.00000 -0.00000 3.24140 R3 2.55381 0.00000 0.00000 0.00000 0.00000 2.55381 R4 2.53299 -0.00000 0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 0.00000 0.00000 0.00000 2.74180 R9 2.53493 0.00000 0.00000 0.00000 0.00000 2.53493 R10 2.44974 0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49984 0.00000 0.00000 0.00000 0.00000 2.49984 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00000 -0.00000 2.58586 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 -0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 -0.00000 0.00000 -0.00000 -0.00000 2.64821 R41 2.64725 -0.00000 0.00000 -0.00000 -0.00000 2.64725 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71731 -0.00000 0.00000 -0.00000 -0.00000 2.71731 A1 1.56115 -0.00000 0.00000 -0.00000 -0.00000 1.56115 A2 1.87578 -0.00000 0.00000 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-0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.230602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757950 -1.550520 2.613068 2 9 0 -3.555528 -0.924583 1.740338 3 9 0 -6.938712 -0.986780 -1.491418 4 8 0 -0.783474 0.306990 -1.221692 5 7 0 -2.204004 2.004668 0.784594 6 7 0 1.569259 -1.036868 0.238640 7 7 0 -1.994842 2.742650 -0.325178 8 7 0 -3.829988 3.466253 0.764824 9 7 0 8.696979 0.780090 -1.731276 10 6 0 -1.506692 -0.179420 -0.116596 11 6 0 -0.867539 -1.537759 0.291069 12 6 0 -1.387923 0.834103 1.047072 13 6 0 -2.976265 -0.397490 -0.489797 14 6 0 -0.783515 -2.491100 -0.903628 15 6 0 0.498783 -1.349402 0.899638 16 6 0 -3.934642 -0.764490 0.453101 17 6 0 -3.420261 -0.237415 -1.803051 18 6 0 2.669186 -0.932587 1.066589 19 6 0 -5.270053 -0.968624 0.152797 20 6 0 -4.752007 -0.433221 -2.158165 21 6 0 -3.306868 2.438545 1.412985 22 6 0 2.416320 -1.173628 2.389620 23 6 0 -5.651788 -0.795558 -1.169021 24 6 0 3.973981 -0.574158 0.479385 25 6 0 -2.993700 3.608032 -0.292523 26 6 0 5.158147 -0.666340 1.223089 27 6 0 4.034402 -0.132114 -0.848531 28 6 0 6.375422 -0.316888 0.660536 29 6 0 5.247227 0.218346 -1.422469 30 6 0 6.421095 0.127627 -0.666477 31 6 0 7.681767 0.489025 -1.256197 32 1 0 -1.519410 -1.969321 1.057778 33 1 0 -0.343624 1.144376 1.132043 34 1 0 -1.719058 0.407361 1.993683 35 1 0 -0.125272 -2.073267 -1.666055 36 1 0 -1.773603 -2.651035 -1.336488 37 1 0 -0.383517 -3.455310 -0.583000 38 1 0 -1.026647 1.241813 -1.341610 39 1 0 -2.695051 0.039583 -2.559102 40 1 0 -5.980303 -1.249238 0.920259 41 1 0 -5.093554 -0.309973 -3.178697 42 1 0 -3.674946 1.985476 2.323044 43 1 0 3.095629 -1.143301 3.228580 44 1 0 -3.115237 4.364812 -1.054105 45 1 0 5.135394 -1.024779 2.246392 46 1 0 3.117567 -0.064950 -1.422085 47 1 0 7.289606 -0.391423 1.238449 48 1 0 5.290909 0.562610 -2.449635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445171 0.000000 3 F 8.740893 4.679107 0.000000 4 O 4.531194 4.239655 6.295518 0.000000 5 N 4.975526 3.364606 6.045365 2.987508 0.000000 6 N 2.561244 5.341455 8.682233 3.077966 4.877143 7 N 5.885784 4.488952 6.301635 2.864190 1.349059 8 N 7.045083 4.506262 5.880841 4.817514 2.186423 9 N 9.345227 12.848422 15.737032 9.505919 11.254361 10 C 3.802576 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114747 6.351376 2.387177 3.818180 12 C 3.569810 2.876126 6.369521 2.406345 1.450898 13 C 4.990151 2.363657 4.129345 2.416670 2.826805 14 C 3.953221 4.138669 6.363562 2.816110 5.007975 15 C 1.744551 4.162293 7.820804 2.981251 4.309070 16 C 5.225296 1.351420 3.585387 3.725971 3.282260 17 C 6.219631 3.611939 3.610838 2.754452 3.633473 18 C 2.535008 6.261075 9.942738 4.323614 5.696927 19 C 6.536692 2.337054 2.342690 4.862695 4.317439 20 C 7.373781 4.107472 2.352160 4.144170 4.592979 21 C 5.820274 3.388159 5.775699 4.225230 1.341429 22 C 1.715275 6.012200 10.129855 5.047027 5.833101 23 C 7.480568 3.588220 1.340403 4.991880 4.852328 24 C 3.981048 7.642401 11.096899 5.128690 6.701567 25 C 7.009137 4.999277 6.173553 4.079869 2.086762 26 C 4.698463 8.732832 12.401823 6.498245 7.843968 27 C 4.972895 8.058367 11.025106 4.852215 6.793427 28 C 6.073733 10.007949 13.503549 7.428446 8.888846 29 C 6.290315 9.423275 12.245578 6.034693 7.973890 30 C 6.755946 10.316632 13.431562 7.228157 8.945458 31 C 8.189640 11.715558 14.696657 8.467268 10.207374 32 H 2.789388 2.388125 6.068988 3.304418 4.041768 33 H 3.266400 3.868713 7.410773 2.536682 2.078904 34 H 3.217531 2.282735 6.429179 3.350228 2.061179 35 H 4.400482 4.968867 6.901733 2.509245 5.191952 36 H 4.818598 3.952563 5.428821 3.121449 5.134180 37 H 3.891789 4.675910 7.063246 3.837029 5.915729 38 H 5.159592 4.537280 6.319935 0.973348 2.547324 39 H 6.418956 4.489457 4.494666 2.348255 3.909347 40 H 6.954166 2.580206 2.608374 5.832395 4.986656 41 H 8.326079 5.190392 2.590287 4.773604 5.423535 42 H 5.677847 2.970227 5.834089 4.872687 2.128583 43 H 2.451413 6.819134 11.090125 6.079120 6.630904 44 H 7.964979 5.998372 6.591641 4.683068 3.127529 45 H 4.424124 8.706219 12.639490 6.988148 8.073486 46 H 4.904811 7.434385 10.098679 3.923853 6.121428 47 H 6.774630 10.869824 14.500056 8.468452 9.801830 48 H 7.116460 9.900862 12.364563 6.202525 8.289361 6 7 8 9 10 6 N 0.000000 7 N 5.225462 0.000000 8 N 7.050308 2.253768 0.000000 9 N 7.614874 10.961012 13.052621 0.000000 10 C 3.212924 2.969897 4.411977 10.375103 0.000000 11 C 2.488298 4.469057 5.834440 10.047005 1.555568 12 C 3.591520 2.427750 3.601605 10.460755 1.547727 13 C 4.647710 3.294051 4.151076 11.797991 1.531821 14 C 2.992510 5.403152 6.895998 10.063074 2.546815 15 C 1.296346 4.946031 6.476648 8.869434 2.534467 16 C 5.514808 4.082717 4.243503 12.911820 2.561602 17 C 5.450040 3.618939 4.525376 12.160098 2.551322 18 C 1.380657 6.098978 7.853670 6.862623 4.405127 19 C 6.840191 4.972828 4.702818 14.201609 3.854646 20 C 6.787302 4.587805 4.959828 13.510351 3.842458 21 C 6.101983 2.198887 1.322857 12.519153 3.526187 22 C 2.315800 6.493512 7.948888 7.761796 4.760209 23 C 7.360927 5.157930 5.022126 14.445965 4.320768 24 C 2.460639 6.875709 8.792516 5.387738 5.527096 25 C 6.532826 1.321995 1.355530 12.113598 4.072706 26 C 3.739859 8.073635 9.903277 4.831539 6.815565 27 C 2.842085 6.699995 8.797715 4.832286 5.589426 28 C 4.878071 8.966255 10.884551 3.509095 7.921525 29 C 4.226380 7.747497 9.885797 3.508805 6.890496 30 C 5.071055 8.819456 10.875649 2.595988 7.952764 31 C 6.475001 9.979097 12.061050 1.158048 9.282957 32 H 3.328713 4.933687 5.913549 10.941330 2.140809 33 H 3.035640 2.721119 4.204843 9.490195 2.159691 34 H 3.997374 3.302536 3.914453 11.068337 2.200611 35 H 2.751985 5.337255 7.093686 9.272433 2.809946 36 H 4.032529 5.492133 6.787153 11.025496 2.769162 37 H 3.215166 6.409176 7.848747 10.085265 3.494354 38 H 3.798460 2.055005 4.152580 9.742378 1.936751 39 H 5.212528 3.575931 4.906999 11.446047 2.725068 40 H 7.583244 5.776693 5.184966 15.052289 4.715164 41 H 7.523273 5.202220 5.604270 13.909064 4.717953 42 H 6.401639 3.226320 2.155177 13.074976 3.916624 43 H 3.358701 7.324117 8.676534 7.724942 5.770670 44 H 7.265936 2.101911 2.150995 12.362736 4.910844 45 H 4.092498 8.464440 10.136197 5.635981 7.100398 46 H 2.469795 5.934859 8.094473 5.651507 4.806369 47 H 5.842823 9.923119 11.779276 3.488898 8.902581 48 H 4.861670 7.896078 10.097260 3.487786 7.225030 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902244 3.059838 0.000000 15 C 1.507538 2.889479 3.861687 2.489886 0.000000 16 C 3.167226 3.064976 1.393640 3.840768 4.494083 17 C 3.548609 3.660840 1.395491 3.583363 4.888758 18 C 3.670979 4.425123 5.880457 4.269878 2.216361 19 C 4.441302 4.372697 2.449609 4.854172 5.829428 20 C 4.723118 4.816296 2.436799 4.643023 6.144945 21 C 4.797918 2.527939 3.431177 6.002950 5.393983 22 C 3.914107 4.506183 6.162256 4.777044 2.434725 23 C 5.056853 5.074190 2.788947 5.161916 6.512727 24 C 4.940071 5.572744 7.019718 5.312359 3.585333 25 C 5.598241 3.473862 4.010415 6.515963 6.180197 26 C 6.159296 6.718135 8.317146 6.569324 4.720261 27 C 5.225280 5.824817 7.024853 5.364716 4.127769 28 C 7.354422 7.857718 9.422516 7.643572 5.971444 29 C 6.588663 7.106546 8.299093 6.631753 5.513414 30 C 7.537545 8.025965 9.413678 7.669444 6.301437 31 C 8.921464 9.363942 10.722262 8.981450 7.721573 32 H 1.095000 2.806526 2.643495 2.158914 2.117171 33 H 2.859296 1.092727 3.455216 4.189767 2.642459 34 H 2.721667 1.089877 2.897590 4.203656 3.033475 35 H 2.160570 4.172306 3.509981 1.090488 2.737920 36 H 2.170087 4.239845 2.691049 1.092346 3.443580 37 H 2.162239 4.697343 4.010148 1.092017 2.722411 38 H 3.227534 2.450010 2.685873 3.766375 3.750270 39 H 3.735142 3.917185 2.133574 3.577558 4.908436 40 H 5.159407 5.044436 3.426073 5.645829 6.479893 41 H 5.604100 5.735654 3.423559 5.339447 6.999105 42 H 4.942028 2.860811 3.752167 6.229889 5.528789 43 H 4.948865 5.363892 7.158942 5.825758 3.494289 44 H 6.457707 4.456957 4.797633 7.243142 7.037790 45 H 6.334165 6.888213 8.583661 6.863396 4.839141 46 H 4.580954 5.215791 6.173697 4.623142 3.728034 47 H 8.291599 8.765731 10.410330 8.612341 6.866424 48 H 7.060418 7.543704 8.550376 6.972368 6.151251 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634393 6.767531 0.000000 19 C 1.383898 2.789576 7.991735 0.000000 20 C 2.756181 1.392118 8.106942 2.428080 0.000000 21 C 3.402193 4.185274 6.870062 4.129282 4.805058 22 C 6.652234 7.247114 1.368376 8.007853 8.521470 23 C 2.362379 2.386048 8.617153 1.386679 1.385388 24 C 7.910957 7.745820 1.475049 9.258208 9.116984 25 C 4.534344 4.153446 7.384625 5.130874 4.785811 26 C 9.125860 9.106624 2.508048 10.487337 10.473699 27 C 8.099371 7.516262 2.484402 9.395492 8.888576 28 C 10.321861 10.101040 3.778909 11.674744 11.479473 29 C 9.422868 8.687802 3.763821 10.700632 10.047411 30 C 10.454215 9.913493 4.266660 11.770977 11.286181 31 C 11.808216 11.139201 5.704584 13.109524 12.500512 32 H 2.765971 3.846697 4.315001 3.985938 4.811609 33 H 4.123123 4.470999 3.659929 5.449164 5.722598 34 H 2.942013 4.210110 4.680988 4.229865 5.209914 35 H 4.551376 3.774397 4.071546 5.567515 4.933417 36 H 3.381090 2.958839 5.335374 4.156157 3.803254 37 H 4.574331 4.589683 4.290020 5.532019 5.540566 38 H 3.962661 2.851392 4.917989 5.012562 4.165431 39 H 3.355069 1.083638 6.547197 3.873179 2.148339 40 H 2.153589 3.872211 8.656520 1.082680 3.413398 41 H 3.839221 2.167388 8.869624 3.400563 1.083203 42 H 3.335633 4.693695 7.095195 3.997629 5.204939 43 H 7.567793 8.282196 2.213698 8.914907 9.544979 44 H 5.408589 4.672735 8.125228 5.877531 5.188360 45 H 9.249281 9.498272 2.735437 10.614123 10.840238 46 H 7.330712 6.551190 2.673450 8.581902 7.912499 47 H 11.257872 11.134437 4.655177 12.619699 12.511561 48 H 9.762063 8.771693 4.633884 10.984136 10.096375 21 22 23 24 25 21 C 0.000000 22 C 6.837872 0.000000 23 C 4.756556 8.826166 0.000000 24 C 7.934655 2.536665 9.768402 0.000000 25 C 2.091538 7.702368 5.217785 8.163034 0.000000 26 C 9.018472 3.022541 11.072198 1.401372 9.328448 27 C 8.100431 3.766770 9.714172 1.400862 7.980730 28 C 10.094817 4.404342 12.174982 2.421967 10.202636 29 C 9.281251 4.948095 10.949007 2.422038 8.982184 30 C 10.212628 5.203001 12.118552 2.791750 10.044472 31 C 11.474984 6.616746 13.395575 4.229690 11.163443 32 H 4.769744 4.230472 4.838688 5.697224 5.924838 33 H 3.245708 3.817320 6.102036 4.692657 3.888688 34 H 2.642738 4.444957 5.188070 5.972199 4.134700 35 H 6.321352 4.870065 5.694028 4.863550 6.510885 36 H 5.984508 5.798453 4.302460 6.375385 6.461766 37 H 6.875134 4.677780 5.930630 5.330806 7.535797 38 H 3.770858 5.622317 5.056936 5.623171 3.250980 39 H 4.680472 7.217191 3.372251 7.354255 4.237971 40 H 4.581460 8.524553 2.163062 9.986884 5.829554 41 H 5.641821 9.388836 2.141545 9.781183 5.300013 42 H 1.081185 6.862062 4.882271 8.273868 3.152456 43 H 7.557643 1.079924 9.796791 2.941683 8.488419 44 H 3.135882 8.551706 5.751235 8.775080 1.080506 45 H 9.163022 2.726910 11.317282 2.162002 9.694906 46 H 7.455098 4.031129 8.803375 2.146701 7.219023 47 H 10.969249 5.068131 13.169620 3.406308 11.139385 48 H 9.610450 5.890346 11.100775 3.406714 9.086390 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805502 6.152574 8.075687 7.531593 8.391774 33 H 5.792794 4.971841 6.892256 6.216162 7.073180 34 H 7.003042 6.439838 8.235437 7.761117 8.568360 35 H 6.183940 4.662543 7.124389 5.845901 6.978396 36 H 7.651118 6.349487 8.708786 7.585037 8.678879 37 H 6.461451 5.534631 7.555087 6.775377 7.690718 38 H 6.962068 5.267353 7.824881 6.357319 7.560824 39 H 8.745057 6.945579 9.631544 8.025189 9.310956 40 H 11.157801 10.230879 12.393574 11.562854 12.578082 41 H 11.162441 9.422361 12.094510 10.502152 11.793637 42 H 9.287925 8.600995 10.443884 9.836503 10.692001 43 H 2.916070 4.304257 4.246747 5.302426 5.276879 44 H 9.947210 8.448783 10.720584 9.341288 10.442491 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394492 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398813 3.329129 0.000000 34 H 9.947055 2.562107 1.782536 0.000000 35 H 8.226978 3.061649 4.269690 4.699718 0.000000 36 H 9.963455 2.502371 4.748013 4.521814 1.777477 37 H 9.003320 2.488086 4.909183 4.831479 1.774751 38 H 8.741307 4.038720 2.568068 3.507125 3.450724 39 H 10.467947 4.301122 4.513794 4.670726 3.444624 40 H 13.943122 4.520729 6.127511 4.696250 6.453637 41 H 12.943849 5.785816 6.577191 6.217339 5.484626 42 H 12.001052 4.678424 3.636433 2.534645 6.707197 43 H 6.618941 5.166553 4.632212 5.206796 5.932663 44 H 11.473354 6.864980 4.778315 5.186497 7.124832 45 H 4.587346 6.825788 5.997220 7.007025 6.639366 46 H 4.600687 5.592666 4.468320 5.939991 3.822154 47 H 2.674367 8.951042 7.786924 9.075486 8.139112 48 H 2.673183 8.068028 6.701853 8.301013 6.074279 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963866 4.801257 0.000000 39 H 3.095687 4.632758 2.389816 0.000000 40 H 4.975366 6.200851 5.988330 4.955794 0.000000 41 H 4.460536 6.230187 4.724687 2.501780 4.297672 42 H 6.205201 6.991477 4.582163 5.346218 4.212582 43 H 6.842699 5.654908 6.600648 8.272149 9.365474 44 H 7.148554 8.296899 3.768022 4.598823 6.604867 45 H 7.950848 6.661180 7.482108 9.248866 11.196773 46 H 5.533417 4.945320 4.346104 5.923704 9.468915 47 H 9.689060 8.460608 8.859131 10.691142 13.301412 48 H 7.840532 7.199105 6.449849 8.003818 11.902907 41 42 43 44 45 41 H 0.000000 42 H 6.127862 0.000000 43 H 10.431220 7.513316 0.000000 44 H 5.502839 4.168891 9.341068 0.000000 45 H 11.600600 9.310725 2.267021 10.392973 0.000000 46 H 8.400490 8.022997 4.774097 7.655459 4.295418 47 H 13.147640 11.271530 4.702700 11.667833 2.461243 48 H 10.446531 10.256197 6.322303 9.330999 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617379 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6561730435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3671 2944. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1623 869. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000000725 -0.000003083 -0.000002042 2 9 0.000000495 -0.000002432 -0.000000170 3 9 -0.000000331 0.000001269 0.000000634 4 8 -0.000000287 0.000001365 0.000000611 5 7 0.000000045 -0.000001179 0.000003169 6 7 0.000000156 -0.000000198 -0.000001560 7 7 -0.000000266 0.000000244 0.000003924 8 7 -0.000000071 -0.000001316 0.000005168 9 7 -0.000000503 0.000002736 -0.000001130 10 6 0.000000022 0.000000029 0.000000340 11 6 0.000000245 -0.000000570 -0.000001544 12 6 0.000000171 -0.000001326 0.000001495 13 6 -0.000000121 0.000000332 0.000000229 14 6 -0.000000067 0.000001018 -0.000002767 15 6 0.000000293 -0.000001060 -0.000001565 16 6 0.000000108 -0.000000902 0.000000257 17 6 -0.000000413 0.000001917 0.000000666 18 6 0.000000190 -0.000001062 -0.000001738 19 6 0.000000140 -0.000000596 0.000000248 20 6 -0.000000574 0.000002235 0.000000777 21 6 0.000000185 -0.000002024 0.000003955 22 6 0.000000755 -0.000002821 -0.000001864 23 6 -0.000000172 0.000001005 0.000000505 24 6 0.000000193 -0.000000339 -0.000001574 25 6 -0.000000386 0.000000211 0.000005361 26 6 0.000000440 -0.000001085 -0.000001976 27 6 -0.000000194 0.000001336 -0.000001181 28 6 0.000000152 -0.000000406 -0.000001827 29 6 -0.000000387 0.000002120 -0.000000908 30 6 -0.000000153 0.000001288 -0.000001406 31 6 -0.000000387 0.000002109 -0.000001170 32 1 0.000000418 -0.000001456 -0.000001922 33 1 0.000000215 -0.000001428 0.000001616 34 1 0.000000466 -0.000002556 0.000001012 35 1 -0.000000263 0.000002006 -0.000002397 36 1 -0.000000140 0.000001495 -0.000002699 37 1 0.000000094 0.000000679 -0.000004028 38 1 -0.000000440 0.000001564 0.000001881 39 1 -0.000000631 0.000002919 0.000000858 40 1 0.000000322 -0.000001603 0.000000090 41 1 -0.000000770 0.000003486 0.000000992 42 1 0.000000418 -0.000003129 0.000003445 43 1 0.000000915 -0.000003766 -0.000002072 44 1 -0.000000591 0.000001022 0.000006217 45 1 0.000000642 -0.000002404 -0.000002432 46 1 -0.000000321 0.000001975 -0.000000747 47 1 0.000000333 -0.000001002 -0.000002188 48 1 -0.000000668 0.000003383 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000037 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 18 53 DE= -9.55D-12 DEPred=-2.23D-11 R= 4.28D-01 Trust test= 4.28D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00094 0.00262 0.00320 0.00454 0.00570 Eigenvalues --- 0.00850 0.00952 0.01269 0.01483 0.01506 Eigenvalues --- 0.01590 0.01828 0.01945 0.02092 0.02105 Eigenvalues --- 0.02148 0.02154 0.02186 0.02189 0.02196 Eigenvalues --- 0.02200 0.02208 0.02216 0.02238 0.02244 Eigenvalues --- 0.02270 0.02275 0.02283 0.02307 0.02475 Eigenvalues --- 0.02504 0.02601 0.02822 0.02845 0.04050 Eigenvalues --- 0.04895 0.05129 0.05345 0.05638 0.05695 Eigenvalues --- 0.05725 0.05833 0.06720 0.07042 0.07091 Eigenvalues --- 0.07839 0.08433 0.08703 0.09235 0.12280 Eigenvalues --- 0.14065 0.15017 0.15502 0.15969 0.15984 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16010 Eigenvalues --- 0.16033 0.16046 0.16092 0.16275 0.17277 Eigenvalues --- 0.17591 0.19780 0.20504 0.20877 0.22067 Eigenvalues --- 0.22443 0.22746 0.23098 0.23712 0.24093 Eigenvalues --- 0.24268 0.24464 0.24891 0.24972 0.25012 Eigenvalues --- 0.25330 0.25961 0.26121 0.26901 0.27828 Eigenvalues --- 0.28442 0.28939 0.29873 0.31107 0.31679 Eigenvalues --- 0.32620 0.33769 0.34074 0.34140 0.34560 Eigenvalues --- 0.34574 0.34638 0.34905 0.34970 0.35133 Eigenvalues --- 0.35473 0.35497 0.35538 0.35606 0.35671 Eigenvalues --- 0.35698 0.35734 0.35918 0.36185 0.36427 Eigenvalues --- 0.37246 0.39897 0.40706 0.41991 0.42490 Eigenvalues --- 0.42960 0.43413 0.44336 0.45893 0.46096 Eigenvalues --- 0.46561 0.46752 0.47268 0.47507 0.47666 Eigenvalues --- 0.48114 0.49207 0.49580 0.50184 0.52404 Eigenvalues --- 0.52905 0.53269 0.55112 0.56544 0.60391 Eigenvalues --- 0.63449 0.65898 1.29906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.58599216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69007 0.30993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 -0.00000 -0.00000 -0.00000 3.29672 R2 3.24140 0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55381 -0.00000 -0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65967 0.00000 0.00000 0.00000 0.00000 2.65967 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 -0.00000 -0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 -0.00000 0.00000 0.00000 2.53493 R10 2.44974 0.00000 0.00000 0.00000 0.00000 2.44974 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49984 0.00000 -0.00000 0.00000 0.00000 2.49984 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 -0.00000 2.93960 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 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2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21849 -0.00000 -0.00000 -0.00000 -0.00000 2.21849 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25227 0.00000 -0.00000 -0.00000 -0.00000 2.25227 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13464 0.00000 0.00000 0.00000 0.00000 2.13464 A63 2.11791 -0.00000 -0.00000 -0.00000 -0.00000 2.11791 A64 2.08540 0.00000 -0.00000 0.00000 0.00000 2.08540 A65 2.07988 -0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09990 0.00000 -0.00000 0.00000 -0.00000 2.09990 A71 2.07695 -0.00000 0.00000 -0.00000 0.00000 2.07695 A72 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A74 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A75 2.08683 -0.00000 -0.00000 -0.00000 -0.00000 2.08683 A76 2.10249 -0.00000 0.00000 -0.00000 0.00000 2.10249 A77 2.09385 0.00000 -0.00000 0.00000 0.00000 2.09385 A78 2.08716 0.00000 -0.00000 0.00000 -0.00000 2.08716 A79 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A80 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A81 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A82 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D2 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D3 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D5 -2.90024 -0.00000 0.00000 0.00000 0.00000 -2.90024 D6 -0.82137 0.00000 0.00000 0.00000 0.00000 -0.82137 D7 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-0.00000 -0.00402 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D86 -3.12665 -0.00000 0.00000 -0.00000 0.00000 -3.12664 D87 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95717 0.00000 0.00002 0.00000 0.00002 -2.95715 D90 0.18449 0.00000 0.00002 0.00000 0.00002 0.18451 D91 0.19257 0.00000 0.00002 -0.00000 0.00002 0.19259 D92 -2.94895 0.00000 0.00002 -0.00000 0.00002 -2.94893 D93 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D94 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 0.00000 -0.00000 -0.00000 -0.00000 -0.00219 D96 3.13855 0.00000 -0.00000 0.00000 -0.00000 3.13855 D97 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 0.00000 0.00000 0.02107 D103 0.00804 -0.00000 0.00000 -0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13519 0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00352 0.00000 -0.00000 0.00000 -0.00000 -0.00352 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13814 0.00000 -0.00000 0.00000 -0.00000 3.13814 D109 -0.00443 0.00000 -0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12438 -0.00000 -0.00000 0.00000 -0.00000 3.12438 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13411 -0.00000 -0.00000 -0.00000 -0.00000 3.13411 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.901699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757953 -1.550514 2.613073 2 9 0 -3.555529 -0.924583 1.740339 3 9 0 -6.938709 -0.986788 -1.491420 4 8 0 -0.783473 0.306991 -1.221689 5 7 0 -2.204009 2.004672 0.784591 6 7 0 1.569259 -1.036862 0.238644 7 7 0 -1.994841 2.742653 -0.325180 8 7 0 -3.829999 3.466250 0.764808 9 7 0 8.696980 0.780084 -1.731281 10 6 0 -1.506692 -0.179418 -0.116593 11 6 0 -0.867538 -1.537755 0.291076 12 6 0 -1.387927 0.834108 1.047073 13 6 0 -2.976264 -0.397491 -0.489795 14 6 0 -0.783514 -2.491099 -0.903618 15 6 0 0.498785 -1.349395 0.899644 16 6 0 -3.934642 -0.764492 0.453102 17 6 0 -3.420260 -0.237417 -1.803050 18 6 0 2.669188 -0.932584 1.066590 19 6 0 -5.270052 -0.968628 0.152797 20 6 0 -4.752005 -0.433226 -2.158165 21 6 0 -3.306879 2.438545 1.412974 22 6 0 2.416324 -1.173626 2.389622 23 6 0 -5.651786 -0.795564 -1.169022 24 6 0 3.973983 -0.574157 0.479385 25 6 0 -2.993704 3.608032 -0.292534 26 6 0 5.158153 -0.666366 1.223080 27 6 0 4.034399 -0.132088 -0.848522 28 6 0 6.375428 -0.316916 0.660525 29 6 0 5.247224 0.218371 -1.422462 30 6 0 6.421096 0.127625 -0.666479 31 6 0 7.681768 0.489020 -1.256201 32 1 0 -1.519408 -1.969316 1.057787 33 1 0 -0.343628 1.144383 1.132047 34 1 0 -1.719064 0.407368 1.993685 35 1 0 -0.125271 -2.073267 -1.666046 36 1 0 -1.773602 -2.651034 -1.336479 37 1 0 -0.383517 -3.455308 -0.582989 38 1 0 -1.026646 1.241814 -1.341608 39 1 0 -2.695049 0.039582 -2.559100 40 1 0 -5.980302 -1.249243 0.920258 41 1 0 -5.093550 -0.309978 -3.178698 42 1 0 -3.674962 1.985475 2.323031 43 1 0 3.095635 -1.143299 3.228581 44 1 0 -3.115239 4.364810 -1.054117 45 1 0 5.135403 -1.024827 2.246375 46 1 0 3.117562 -0.064904 -1.422069 47 1 0 7.289614 -0.391473 1.238431 48 1 0 5.290904 0.562654 -2.449622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445175 0.000000 3 F 8.740896 4.679107 0.000000 4 O 4.531194 4.239655 6.295518 0.000000 5 N 4.975532 3.364610 6.045366 2.987507 0.000000 6 N 2.561244 5.341456 8.682232 3.077964 4.877145 7 N 5.885788 4.488958 6.301641 2.864191 1.349059 8 N 7.045091 4.506264 5.880833 4.817510 2.186423 9 N 9.345226 12.848425 15.737031 9.505920 11.254368 10 C 3.802578 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114745 6.351376 2.387177 3.818180 12 C 3.569815 2.876128 6.369520 2.406345 1.450898 13 C 4.990154 2.363657 4.129345 2.416670 2.826805 14 C 3.953219 4.138665 6.363559 2.816110 5.007975 15 C 1.744551 4.162294 7.820804 2.981250 4.309072 16 C 5.225300 1.351420 3.585387 3.725972 3.282263 17 C 6.219633 3.611939 3.610838 2.754452 3.633472 18 C 2.535008 6.261079 9.942738 4.323614 5.696933 19 C 6.536696 2.337054 2.342690 4.862695 4.317441 20 C 7.373784 4.107472 2.352160 4.144170 4.592977 21 C 5.820283 3.388160 5.775691 4.225227 1.341429 22 C 1.715275 6.012206 10.129859 5.047028 5.833111 23 C 7.480572 3.588220 1.340403 4.991880 4.852328 24 C 3.981048 7.642405 11.096899 5.128690 6.701574 25 C 7.009142 4.999282 6.173553 4.079867 2.086762 26 C 4.698463 8.732839 12.401824 6.498249 7.843987 27 C 4.972894 8.058366 11.025105 4.852210 6.793419 28 C 6.073733 10.007955 13.503549 7.428449 8.888864 29 C 6.290314 9.423276 12.245576 6.034690 7.973884 30 C 6.755946 10.316636 13.431561 7.228157 8.945466 31 C 8.189639 11.715561 14.696656 8.467269 10.207381 32 H 2.789388 2.388123 6.068990 3.304418 4.041768 33 H 3.266403 3.868714 7.410773 2.536683 2.078904 34 H 3.217539 2.282736 6.429178 3.350229 2.061179 35 H 4.400480 4.968864 6.901730 2.509246 5.191952 36 H 4.818597 3.952557 5.428817 3.121449 5.134178 37 H 3.891788 4.675905 7.063242 3.837030 5.915729 38 H 5.159592 4.537282 6.319937 0.973349 2.547324 39 H 6.418957 4.489457 4.494666 2.348254 3.909344 40 H 6.954170 2.580206 2.608374 5.832395 4.986659 41 H 8.326082 5.190392 2.590287 4.773604 5.423533 42 H 5.677858 2.970225 5.834075 4.872684 2.128583 43 H 2.451414 6.819141 11.090129 6.079122 6.630915 44 H 7.964983 5.998377 6.591644 4.683066 3.127529 45 H 4.424124 8.706229 12.639491 6.988154 8.073515 46 H 4.904811 7.434381 10.098677 3.923842 6.121406 47 H 6.774630 10.869832 14.500058 8.468458 9.801855 48 H 7.116460 9.900860 12.364560 6.202519 8.289346 6 7 8 9 10 6 N 0.000000 7 N 5.225462 0.000000 8 N 7.050309 2.253768 0.000000 9 N 7.614874 10.961015 13.052630 0.000000 10 C 3.212924 2.969899 4.411974 10.375105 0.000000 11 C 2.488298 4.469058 5.834438 10.047006 1.555568 12 C 3.591523 2.427750 3.601605 10.460761 1.547727 13 C 4.647710 3.294054 4.151071 11.797992 1.531822 14 C 2.992509 5.403153 6.895993 10.063073 2.546815 15 C 1.296346 4.946031 6.476650 8.869434 2.534467 16 C 5.514808 4.082722 4.243500 12.911822 2.561602 17 C 5.450039 3.618941 4.525366 12.160097 2.551322 18 C 1.380657 6.098981 7.853677 6.862623 4.405129 19 C 6.840190 4.972834 4.702814 14.201610 3.854646 20 C 6.787301 4.587809 4.959817 13.510350 3.842459 21 C 6.101986 2.198887 1.322857 12.519164 3.526184 22 C 2.315800 6.493518 7.948901 7.761795 4.760212 23 C 7.360926 5.157935 5.022118 14.445964 4.320769 24 C 2.460640 6.875712 8.792524 5.387738 5.527098 25 C 6.532826 1.321995 1.355530 12.113603 4.072706 26 C 3.739858 8.073651 9.903302 4.831539 6.815570 27 C 2.842088 6.699983 8.797706 4.832285 5.589424 28 C 4.878070 8.966270 10.884575 3.509096 7.921530 29 C 4.226382 7.747486 9.885790 3.508804 6.890495 30 C 5.071055 8.819460 10.875659 2.595988 7.952766 31 C 6.475001 9.979100 12.061059 1.158048 9.282959 32 H 3.328713 4.933689 5.913547 10.941330 2.140809 33 H 3.035644 2.721118 4.204844 9.490203 2.159692 34 H 3.997379 3.302536 3.914453 11.068345 2.200611 35 H 2.751983 5.337257 7.093682 9.272431 2.809946 36 H 4.032528 5.492134 6.787145 11.025495 2.769160 37 H 3.215166 6.409178 7.848743 10.085264 3.494354 38 H 3.798458 2.055005 4.152577 9.742379 1.936752 39 H 5.212526 3.575931 4.906988 11.446046 2.725068 40 H 7.583244 5.776699 5.184964 15.052291 4.715164 41 H 7.523272 5.202222 5.604257 13.909062 4.717953 42 H 6.401644 3.226320 2.155177 13.074990 3.916620 43 H 3.358701 7.324124 8.676550 7.724940 5.770673 44 H 7.265935 2.101911 2.150995 12.362740 4.910843 45 H 4.092494 8.464466 10.136234 5.635981 7.100406 46 H 2.469800 5.934831 8.094448 5.651506 4.806362 47 H 5.842821 9.923142 11.779310 3.488898 8.902588 48 H 4.861673 7.896058 10.097242 3.487786 7.225027 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902245 3.059836 0.000000 15 C 1.507538 2.889482 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840764 4.494083 17 C 3.548610 3.660840 1.395491 3.583362 4.888758 18 C 3.670979 4.425129 5.880459 4.269876 2.216361 19 C 4.441301 4.372697 2.449609 4.854168 5.829429 20 C 4.723119 4.816296 2.436799 4.643021 6.144945 21 C 4.797916 2.527939 3.431171 6.002946 5.393985 22 C 3.914107 4.506191 6.162259 4.777042 2.434725 23 C 5.056853 5.074189 2.788947 5.161913 6.512728 24 C 4.940071 5.572751 7.019719 5.312357 3.585333 25 C 5.598241 3.473862 4.010415 6.515962 6.180198 26 C 6.159294 6.718152 8.317149 6.569315 4.720260 27 C 5.225282 5.824813 7.024851 5.364723 4.127771 28 C 7.354420 7.857733 9.422520 7.643564 5.971443 29 C 6.588665 7.106544 8.299091 6.631759 5.513415 30 C 7.537546 8.025972 9.413679 7.669443 6.301437 31 C 8.921464 9.363948 10.722264 8.981449 7.721573 32 H 1.095000 2.806526 2.643496 2.158914 2.117171 33 H 2.859296 1.092727 3.455216 4.189769 2.642461 34 H 2.721668 1.089877 2.897589 4.203657 3.033479 35 H 2.160570 4.172308 3.509980 1.090488 2.737919 36 H 2.170087 4.239845 2.691046 1.092346 3.443580 37 H 2.162239 4.697343 4.010146 1.092017 2.722411 38 H 3.227534 2.450009 2.685874 3.766376 3.750268 39 H 3.735143 3.917183 2.133574 3.577560 4.908436 40 H 5.159406 5.044437 3.426073 5.645825 6.479894 41 H 5.604101 5.735653 3.423559 5.339446 6.999105 42 H 4.942025 2.860811 3.752158 6.229883 5.528793 43 H 4.948865 5.363902 7.158946 5.825756 3.494289 44 H 6.457707 4.456957 4.797633 7.243140 7.037790 45 H 6.334160 6.888236 8.583666 6.863380 4.839138 46 H 4.580959 5.215776 6.173692 4.623160 3.728038 47 H 8.291597 8.765751 10.410335 8.612329 6.866423 48 H 7.060421 7.543696 8.550372 6.972380 6.151253 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634395 6.767531 0.000000 19 C 1.383898 2.789577 7.991736 0.000000 20 C 2.756182 1.392118 8.106942 2.428080 0.000000 21 C 3.402189 4.185264 6.870071 4.129276 4.805048 22 C 6.652238 7.247116 1.368376 8.007858 8.521473 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910959 7.745820 1.475049 9.258209 9.116984 25 C 4.534347 4.153443 7.384630 5.130876 4.785809 26 C 9.125865 9.106625 2.508048 10.487341 10.473700 27 C 8.099370 7.516260 2.484402 9.395491 8.888574 28 C 10.321865 10.101041 3.778909 11.674747 11.479473 29 C 9.422868 8.687800 3.763821 10.700631 10.047408 30 C 10.454217 9.913493 4.266660 11.770978 11.286180 31 C 11.808217 11.139200 5.704584 13.109525 12.500511 32 H 2.765971 3.846699 4.315001 3.985939 4.811611 33 H 4.123124 4.470999 3.659937 5.449165 5.722598 34 H 2.942013 4.210108 4.680997 4.229864 5.209912 35 H 4.551373 3.774396 4.071543 5.567512 4.933415 36 H 3.381085 2.958837 5.335372 4.156151 3.803252 37 H 4.574327 4.589682 4.290018 5.532015 5.540564 38 H 3.962662 2.851393 4.917989 5.012563 4.165432 39 H 3.355069 1.083638 6.547196 3.873179 2.148339 40 H 2.153588 3.872211 8.656522 1.082680 3.413398 41 H 3.839221 2.167388 8.869623 3.400563 1.083203 42 H 3.335624 4.693684 7.095206 3.997618 5.204926 43 H 7.567799 8.282199 2.213698 8.914913 9.544982 44 H 5.408593 4.672733 8.125231 5.877536 5.188360 45 H 9.249287 9.498275 2.735437 10.614128 10.840239 46 H 7.330708 6.551185 2.673450 8.581899 7.912495 47 H 11.257878 11.134439 4.655177 12.619704 12.511562 48 H 9.762060 8.771690 4.633884 10.984133 10.096372 21 22 23 24 25 21 C 0.000000 22 C 6.837885 0.000000 23 C 4.756548 8.826170 0.000000 24 C 7.934665 2.536664 9.768402 0.000000 25 C 2.091538 7.702377 5.217785 8.163040 0.000000 26 C 9.018497 3.022541 11.072200 1.401372 9.328468 27 C 8.100425 3.766769 9.714170 1.400862 7.980718 28 C 10.094841 4.404342 12.174983 2.421967 10.202655 29 C 9.281247 4.948094 10.949005 2.422038 8.982173 30 C 10.212638 5.203000 12.118552 2.791750 10.044478 31 C 11.474995 6.616745 13.395574 4.229690 11.163449 32 H 4.769742 4.230472 4.838689 5.697224 5.924839 33 H 3.245710 3.817328 6.102036 4.692665 3.888688 34 H 2.642737 4.444968 5.188069 5.972209 4.134700 35 H 6.321348 4.870062 5.694025 4.863547 6.510883 36 H 5.984500 5.798451 4.302455 6.375383 6.461762 37 H 6.875130 4.677777 5.930627 5.330804 7.535795 38 H 3.770855 5.622319 5.056937 5.623171 3.250979 39 H 4.680462 7.217192 3.372251 7.354254 4.237965 40 H 4.581457 8.524558 2.163062 9.986886 5.829559 41 H 5.641810 9.388838 2.141545 9.781182 5.300009 42 H 1.081185 6.862078 4.882258 8.273880 3.152456 43 H 7.557660 1.079924 9.796795 2.941682 8.488430 44 H 3.135883 8.551713 5.751238 8.775083 1.080506 45 H 9.163057 2.726912 11.317285 2.162002 9.694937 46 H 7.455077 4.031127 8.803372 2.146701 7.218995 47 H 10.969281 5.068132 13.169622 3.406308 11.139413 48 H 9.610436 5.890344 11.100772 3.406714 9.086368 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721611 3.722268 2.455585 2.455178 1.437940 32 H 6.805499 6.152577 8.075685 7.531595 8.391774 33 H 5.792813 4.971837 6.892274 6.216160 7.073188 34 H 7.003060 6.439837 8.235454 7.761118 8.568369 35 H 6.183929 4.662550 7.124380 5.845908 6.978394 36 H 7.651109 6.349493 8.708778 7.585043 8.678878 37 H 6.461438 5.534644 7.555075 6.775387 7.690717 38 H 6.962076 5.267345 7.824888 6.357312 7.560826 39 H 8.745057 6.945576 9.631544 8.025186 9.310954 40 H 11.157806 10.230878 12.393578 11.562853 12.578084 41 H 11.162440 9.422358 12.094509 10.502149 11.793635 42 H 9.287952 8.600993 10.443910 9.836502 10.692014 43 H 2.916072 4.304253 4.246747 5.302422 5.276877 44 H 9.947229 8.448769 10.720603 9.341275 10.442495 45 H 1.084502 3.404054 2.133945 3.875360 3.386129 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156957 48 H 3.875158 2.150579 3.409231 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398822 3.329128 0.000000 34 H 9.947063 2.562107 1.782536 0.000000 35 H 8.226977 3.061649 4.269693 4.699719 0.000000 36 H 9.963454 2.502371 4.748014 4.521813 1.777477 37 H 9.003319 2.488086 4.909185 4.831480 1.774751 38 H 8.741308 4.038720 2.568068 3.507124 3.450724 39 H 10.467945 4.301125 4.513793 4.670724 3.444625 40 H 13.943124 4.520729 6.127512 4.696250 6.453633 41 H 12.943846 5.785818 6.577191 6.217337 5.484625 42 H 12.001066 4.678421 3.636435 2.534645 6.707192 43 H 6.618939 5.166554 4.632221 5.206809 5.932660 44 H 11.473358 6.864981 4.778315 5.186497 7.124830 45 H 4.587346 6.825783 5.997247 7.007050 6.639349 46 H 4.600687 5.592671 4.468302 5.939981 3.822174 47 H 2.674367 8.951039 7.786948 9.075508 8.139099 48 H 2.673183 8.068032 6.701843 8.301008 6.074291 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963866 4.801257 0.000000 39 H 3.095688 4.632759 2.389815 0.000000 40 H 4.975360 6.200845 5.988332 4.955794 0.000000 41 H 4.460535 6.230186 4.724687 2.501780 4.297672 42 H 6.205191 6.991472 4.582159 5.346207 4.212573 43 H 6.842697 5.654905 6.600651 8.272151 9.365480 44 H 7.148552 8.296898 3.768020 4.598818 6.604873 45 H 7.950832 6.661157 7.482120 9.248867 11.196778 46 H 5.533433 4.945346 4.346084 5.923699 9.468912 47 H 9.689048 8.460591 8.859143 10.691143 13.301417 48 H 7.840543 7.199124 6.449836 8.003813 11.902905 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.431222 7.513337 0.000000 44 H 5.502836 4.168891 9.341077 0.000000 45 H 11.600599 9.310763 2.267028 10.393003 0.000000 46 H 8.400487 8.022980 4.774093 7.655427 4.295418 47 H 13.147640 11.271564 4.702702 11.667860 2.461243 48 H 10.446527 10.256187 6.322299 9.330973 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484574 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617379 0.0598206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6559514768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2416 912. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1284 585. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000000808 -0.000003203 -0.000002021 2 9 0.000000498 -0.000002412 -0.000000156 3 9 -0.000000335 0.000001279 0.000000623 4 8 -0.000000361 0.000001461 0.000000706 5 7 -0.000000068 -0.000001072 0.000003043 6 7 0.000000035 -0.000000242 -0.000001604 7 7 -0.000000281 0.000000184 0.000004007 8 7 -0.000000119 -0.000001206 0.000005424 9 7 -0.000000472 0.000002758 -0.000001119 10 6 -0.000000063 0.000000004 0.000000269 11 6 0.000000183 -0.000000400 -0.000001543 12 6 0.000000199 -0.000001420 0.000001438 13 6 -0.000000147 0.000000349 0.000000367 14 6 -0.000000033 0.000001023 -0.000002762 15 6 0.000000330 -0.000001075 -0.000001657 16 6 0.000000263 -0.000000849 0.000000106 17 6 -0.000000390 0.000001925 0.000000756 18 6 0.000000356 -0.000001158 -0.000001687 19 6 0.000000105 -0.000000611 0.000000258 20 6 -0.000000495 0.000002268 0.000000734 21 6 0.000000256 -0.000002077 0.000003937 22 6 0.000000647 -0.000002729 -0.000001834 23 6 -0.000000244 0.000000974 0.000000558 24 6 0.000000182 -0.000000307 -0.000001578 25 6 -0.000000263 0.000000041 0.000005173 26 6 0.000000417 -0.000001113 -0.000001961 27 6 -0.000000199 0.000001323 -0.000001132 28 6 0.000000181 -0.000000268 -0.000002011 29 6 -0.000000194 0.000002080 -0.000000876 30 6 -0.000000077 0.000001310 -0.000001404 31 6 -0.000000590 0.000002024 -0.000001113 32 1 0.000000433 -0.000001440 -0.000001931 33 1 0.000000176 -0.000001427 0.000001600 34 1 0.000000468 -0.000002588 0.000001018 35 1 -0.000000274 0.000001993 -0.000002385 36 1 -0.000000122 0.000001479 -0.000002684 37 1 0.000000116 0.000000657 -0.000004027 38 1 -0.000000404 0.000001528 0.000001872 39 1 -0.000000651 0.000002901 0.000000828 40 1 0.000000317 -0.000001600 0.000000077 41 1 -0.000000780 0.000003483 0.000000994 42 1 0.000000427 -0.000003115 0.000003427 43 1 0.000000896 -0.000003720 -0.000002064 44 1 -0.000000607 0.000001056 0.000006214 45 1 0.000000624 -0.000002350 -0.000002415 46 1 -0.000000379 0.000001914 -0.000000772 47 1 0.000000309 -0.000000957 -0.000002174 48 1 -0.000000677 0.000003326 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000057 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 18 54 DE= 3.64D-12 DEPred=-6.90D-12 R=-5.27D-01 Trust test=-5.27D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00069 0.00272 0.00377 0.00468 0.00567 Eigenvalues --- 0.00837 0.00951 0.01314 0.01492 0.01507 Eigenvalues --- 0.01587 0.01828 0.01940 0.02091 0.02105 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02197 Eigenvalues --- 0.02200 0.02208 0.02216 0.02238 0.02244 Eigenvalues --- 0.02270 0.02275 0.02283 0.02307 0.02471 Eigenvalues --- 0.02504 0.02623 0.02823 0.02846 0.04059 Eigenvalues --- 0.04889 0.05123 0.05347 0.05640 0.05686 Eigenvalues --- 0.05726 0.05828 0.06738 0.07101 0.07147 Eigenvalues --- 0.07847 0.08475 0.08709 0.09238 0.12345 Eigenvalues --- 0.14190 0.14977 0.15461 0.15957 0.15983 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16031 0.16048 0.16094 0.16289 0.17282 Eigenvalues --- 0.17650 0.19810 0.20394 0.20713 0.22088 Eigenvalues --- 0.22462 0.22755 0.23129 0.23741 0.24109 Eigenvalues --- 0.24260 0.24522 0.24900 0.24968 0.25012 Eigenvalues --- 0.25387 0.25972 0.26132 0.26949 0.27876 Eigenvalues --- 0.28436 0.28942 0.29841 0.31113 0.31671 Eigenvalues --- 0.32619 0.33731 0.34084 0.34129 0.34566 Eigenvalues --- 0.34572 0.34628 0.34919 0.34976 0.35179 Eigenvalues --- 0.35474 0.35496 0.35541 0.35612 0.35662 Eigenvalues --- 0.35696 0.35750 0.35916 0.36181 0.36437 Eigenvalues --- 0.37291 0.39932 0.40916 0.42012 0.42511 Eigenvalues --- 0.42941 0.43397 0.44351 0.46062 0.46124 Eigenvalues --- 0.46538 0.46849 0.47308 0.47499 0.47703 Eigenvalues --- 0.48122 0.49324 0.49583 0.50364 0.52387 Eigenvalues --- 0.52911 0.53350 0.55143 0.56553 0.60433 Eigenvalues --- 0.63520 0.66022 1.29880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.46869756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17376 0.82624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 -0.00000 0.00000 -0.00000 0.00000 3.29672 R2 3.24140 -0.00000 -0.00000 0.00000 -0.00000 3.24140 R3 2.55381 -0.00000 0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 -0.00000 0.00000 0.00000 2.53299 R5 2.65967 -0.00000 -0.00000 0.00000 0.00000 2.65967 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74180 -0.00000 0.00000 -0.00000 0.00000 2.74180 R9 2.53493 -0.00000 -0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 -0.00000 0.00000 -0.00000 2.44974 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49984 -0.00000 -0.00000 -0.00000 -0.00000 2.49984 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06495 -0.00000 -0.00000 0.00000 0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61519 0.00000 0.00000 -0.00000 0.00000 2.61519 R30 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 -0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 -0.00000 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64821 0.00000 -0.00000 0.00000 0.00000 2.64821 R41 2.64725 0.00000 -0.00000 0.00000 0.00000 2.64725 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 -0.00000 0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R47 2.64605 -0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71731 -0.00000 0.00000 -0.00000 -0.00000 2.71731 A1 1.56115 0.00000 -0.00000 0.00000 0.00000 1.56115 A2 1.87578 0.00000 -0.00000 0.00000 0.00000 1.87578 A3 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26352 -0.00000 0.00000 -0.00000 -0.00000 2.26352 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92930 -0.00000 0.00000 -0.00000 0.00000 1.92930 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94882 -0.00000 -0.00000 -0.00000 -0.00000 1.94882 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A19 1.91102 -0.00000 0.00000 -0.00000 0.00000 1.91102 A20 1.88193 0.00000 -0.00000 0.00000 0.00000 1.88193 A21 1.92745 0.00000 0.00000 -0.00000 0.00000 1.92745 A22 1.89919 -0.00000 -0.00000 0.00000 -0.00000 1.89919 A23 1.87772 -0.00000 0.00000 -0.00000 -0.00000 1.87772 A24 1.89414 -0.00000 -0.00000 0.00000 0.00000 1.89414 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91134 0.00000 -0.00000 0.00000 -0.00000 1.91134 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11552 -0.00000 -0.00000 0.00000 0.00000 2.11552 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91862 0.00000 -0.00000 0.00000 0.00000 1.91862 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 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-3.13882 D115 3.13973 0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13411 0.00000 0.00000 -0.00000 0.00000 3.13411 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.370732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757954 -1.550511 2.613073 2 9 0 -3.555531 -0.924590 1.740336 3 9 0 -6.938707 -0.986787 -1.491427 4 8 0 -0.783472 0.306996 -1.221685 5 7 0 -2.204012 2.004671 0.784598 6 7 0 1.569260 -1.036862 0.238643 7 7 0 -1.994844 2.742656 -0.325171 8 7 0 -3.830004 3.466247 0.764816 9 7 0 8.696982 0.780075 -1.731285 10 6 0 -1.506693 -0.179416 -0.116591 11 6 0 -0.867538 -1.537754 0.291076 12 6 0 -1.387930 0.834107 1.047078 13 6 0 -2.976264 -0.397490 -0.489796 14 6 0 -0.783513 -2.491096 -0.903621 15 6 0 0.498785 -1.349394 0.899643 16 6 0 -3.934642 -0.764495 0.453099 17 6 0 -3.420258 -0.237412 -1.803051 18 6 0 2.669189 -0.932583 1.066590 19 6 0 -5.270052 -0.968631 0.152792 20 6 0 -4.752002 -0.433220 -2.158168 21 6 0 -3.306884 2.438541 1.412979 22 6 0 2.416324 -1.173623 2.389621 23 6 0 -5.651784 -0.795562 -1.169027 24 6 0 3.973984 -0.574158 0.479384 25 6 0 -2.993707 3.608032 -0.292524 26 6 0 5.158151 -0.666348 1.223085 27 6 0 4.034403 -0.132109 -0.848531 28 6 0 6.375427 -0.316900 0.660529 29 6 0 5.247228 0.218347 -1.422471 30 6 0 6.421098 0.127620 -0.666482 31 6 0 7.681770 0.489013 -1.256205 32 1 0 -1.519407 -1.969316 1.057786 33 1 0 -0.343631 1.144382 1.132054 34 1 0 -1.719068 0.407364 1.993688 35 1 0 -0.125271 -2.073262 -1.666049 36 1 0 -1.773601 -2.651031 -1.336481 37 1 0 -0.383515 -3.455305 -0.582994 38 1 0 -1.026646 1.241819 -1.341602 39 1 0 -2.695046 0.039591 -2.559099 40 1 0 -5.980303 -1.249249 0.920251 41 1 0 -5.093547 -0.309969 -3.178700 42 1 0 -3.674968 1.985467 2.323034 43 1 0 3.095635 -1.143296 3.228581 44 1 0 -3.115241 4.364813 -1.054105 45 1 0 5.135400 -1.024791 2.246386 46 1 0 3.117568 -0.064939 -1.422082 47 1 0 7.289611 -0.391442 1.238439 48 1 0 5.290909 0.562614 -2.449636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445176 0.000000 3 F 8.740897 4.679107 0.000000 4 O 4.531191 4.239655 6.295518 0.000000 5 N 4.975528 3.364611 6.045365 2.987507 0.000000 6 N 2.561244 5.341458 8.682232 3.077964 4.877148 7 N 5.885783 4.488959 6.301641 2.864192 1.349059 8 N 7.045088 4.506265 5.880831 4.817510 2.186423 9 N 9.345226 12.848428 15.737030 9.505920 11.254376 10 C 3.802576 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114745 6.351376 2.387177 3.818180 12 C 3.569812 2.876128 6.369520 2.406345 1.450898 13 C 4.990153 2.363657 4.129345 2.416670 2.826805 14 C 3.953221 4.138663 6.363558 2.816111 5.007975 15 C 1.744551 4.162295 7.820805 2.981249 4.309072 16 C 5.225300 1.351420 3.585387 3.725972 3.282263 17 C 6.219632 3.611939 3.610838 2.754452 3.633471 18 C 2.535008 6.261081 9.942738 4.323612 5.696935 19 C 6.536697 2.337054 2.342690 4.862695 4.317441 20 C 7.373784 4.107472 2.352160 4.144170 4.592977 21 C 5.820280 3.388161 5.775689 4.225227 1.341429 22 C 1.715275 6.012207 10.129859 5.047025 5.833109 23 C 7.480572 3.588220 1.340403 4.991880 4.852328 24 C 3.981048 7.642407 11.096899 5.128689 6.701578 25 C 7.009138 4.999283 6.173553 4.079868 2.086762 26 C 4.698463 8.732840 12.401824 6.498245 7.843983 27 C 4.972895 8.058372 11.025104 4.852214 6.793435 28 C 6.073733 10.007956 13.503548 7.428446 8.888862 29 C 6.290315 9.423281 12.245575 6.034693 7.973900 30 C 6.755946 10.316639 13.431560 7.228157 8.945473 31 C 8.189640 11.715565 14.696654 8.467269 10.207388 32 H 2.789389 2.388122 6.068991 3.304418 4.041768 33 H 3.266398 3.868714 7.410773 2.536683 2.078904 34 H 3.217537 2.282736 6.429177 3.350229 2.061179 35 H 4.400481 4.968862 6.901727 2.509246 5.191952 36 H 4.818598 3.952553 5.428815 3.121451 5.134178 37 H 3.891790 4.675903 7.063241 3.837030 5.915729 38 H 5.159588 4.537282 6.319937 0.973349 2.547324 39 H 6.418956 4.489457 4.494666 2.348254 3.909343 40 H 6.954172 2.580206 2.608374 5.832395 4.986659 41 H 8.326082 5.190392 2.590287 4.773604 5.423532 42 H 5.677857 2.970225 5.834073 4.872683 2.128583 43 H 2.451413 6.819143 11.090130 6.079118 6.630913 44 H 7.964979 5.998378 6.591643 4.683066 3.127529 45 H 4.424124 8.706227 12.639491 6.988148 8.073502 46 H 4.904812 7.434388 10.098677 3.923851 6.121432 47 H 6.774630 10.869832 14.500057 8.468453 9.801848 48 H 7.116460 9.900866 12.364559 6.202525 8.289369 6 7 8 9 10 6 N 0.000000 7 N 5.225464 0.000000 8 N 7.050312 2.253768 0.000000 9 N 7.614874 10.961023 13.052641 0.000000 10 C 3.212925 2.969899 4.411974 10.375107 0.000000 11 C 2.488298 4.469058 5.834438 10.047005 1.555568 12 C 3.591527 2.427750 3.601605 10.460768 1.547727 13 C 4.647710 3.294055 4.151070 11.797993 1.531822 14 C 2.992508 5.403154 6.895993 10.063070 2.546815 15 C 1.296346 4.946031 6.476650 8.869434 2.534467 16 C 5.514809 4.082723 4.243500 12.911823 2.561602 17 C 5.450039 3.618941 4.525364 12.160096 2.551322 18 C 1.380657 6.098981 7.853679 6.862623 4.405129 19 C 6.840191 4.972834 4.702813 14.201611 3.854646 20 C 6.787300 4.587809 4.959815 13.510348 3.842459 21 C 6.101989 2.198887 1.322857 12.519174 3.526184 22 C 2.315800 6.493515 7.948899 7.761796 4.760211 23 C 7.360926 5.157935 5.022116 14.445963 4.320768 24 C 2.460640 6.875715 8.792529 5.387738 5.527099 25 C 6.532829 1.321995 1.355530 12.113612 4.072706 26 C 3.739859 8.073644 9.903297 4.831539 6.815569 27 C 2.842086 6.700000 8.797724 4.832285 5.589429 28 C 4.878071 8.966265 10.884572 3.509095 7.921529 29 C 4.226381 7.747503 9.885809 3.508804 6.890500 30 C 5.071055 8.819466 10.875667 2.595988 7.952768 31 C 6.475001 9.979107 12.061069 1.158048 9.282961 32 H 3.328713 4.933689 5.913547 10.941329 2.140809 33 H 3.035649 2.721118 4.204844 9.490212 2.159692 34 H 3.997383 3.302536 3.914453 11.068353 2.200611 35 H 2.751983 5.337257 7.093681 9.272429 2.809946 36 H 4.032527 5.492135 6.787144 11.025492 2.769161 37 H 3.215164 6.409178 7.848743 10.085259 3.494354 38 H 3.798459 2.055006 4.152577 9.742382 1.936752 39 H 5.212525 3.575930 4.906986 11.446043 2.725068 40 H 7.583244 5.776700 5.184964 15.052292 4.715164 41 H 7.523271 5.202222 5.604255 13.909058 4.717953 42 H 6.401648 3.226320 2.155177 13.075000 3.916620 43 H 3.358701 7.324121 8.676549 7.724942 5.770672 44 H 7.265938 2.101912 2.150995 12.362748 4.910844 45 H 4.092497 8.464451 10.136219 5.635981 7.100402 46 H 2.469797 5.934859 8.094477 5.651506 4.806370 47 H 5.842823 9.923132 11.779301 3.488898 8.902585 48 H 4.861671 7.896083 10.097269 3.487786 7.225033 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902245 3.059835 0.000000 15 C 1.507538 2.889482 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840762 4.494084 17 C 3.548610 3.660839 1.395491 3.583362 4.888758 18 C 3.670979 4.425131 5.880459 4.269876 2.216361 19 C 4.441301 4.372697 2.449609 4.854166 5.829429 20 C 4.723119 4.816296 2.436799 4.643021 6.144945 21 C 4.797916 2.527939 3.431170 6.002945 5.393986 22 C 3.914107 4.506190 6.162259 4.777043 2.434725 23 C 5.056853 5.074189 2.788947 5.161912 6.512728 24 C 4.940071 5.572755 7.019719 5.312356 3.585333 25 C 5.598241 3.473862 4.010415 6.515962 6.180198 26 C 6.159295 6.718149 8.317148 6.569319 4.720260 27 C 5.225281 5.824826 7.024854 5.364715 4.127770 28 C 7.354421 7.857732 9.422519 7.643567 5.971443 29 C 6.588664 7.106557 8.299094 6.631752 5.513414 30 C 7.537546 8.025978 9.413680 7.669441 6.301437 31 C 8.921464 9.363955 10.722264 8.981447 7.721573 32 H 1.095000 2.806525 2.643497 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189769 2.642461 34 H 2.721668 1.089877 2.897589 4.203657 3.033481 35 H 2.160570 4.172308 3.509978 1.090488 2.737919 36 H 2.170087 4.239844 2.691045 1.092346 3.443580 37 H 2.162239 4.697344 4.010146 1.092017 2.722411 38 H 3.227534 2.450010 2.685874 3.766376 3.750267 39 H 3.735144 3.917183 2.133574 3.577561 4.908435 40 H 5.159405 5.044437 3.426073 5.645822 6.479895 41 H 5.604102 5.735653 3.423559 5.339446 6.999105 42 H 4.942025 2.860811 3.752157 6.229882 5.528794 43 H 4.948865 5.363901 7.158946 5.825757 3.494289 44 H 6.457707 4.456957 4.797634 7.243141 7.037790 45 H 6.334163 6.888227 8.583664 6.863390 4.839140 46 H 4.580956 5.215797 6.173697 4.623145 3.728036 47 H 8.291598 8.765746 10.410332 8.612335 6.866424 48 H 7.060419 7.543713 8.550376 6.972368 6.151252 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634396 6.767530 0.000000 19 C 1.383898 2.789577 7.991737 0.000000 20 C 2.756182 1.392118 8.106941 2.428080 0.000000 21 C 3.402188 4.185263 6.870073 4.129275 4.805046 22 C 6.652239 7.247115 1.368376 8.007859 8.521472 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910960 7.745819 1.475049 9.258210 9.116983 25 C 4.534347 4.153442 7.384631 5.130877 4.785808 26 C 9.125865 9.106623 2.508048 10.487341 10.473698 27 C 8.099373 7.516260 2.484402 9.395493 8.888573 28 C 10.321865 10.101039 3.778909 11.674747 11.479471 29 C 9.422871 8.687800 3.763821 10.700633 10.047407 30 C 10.454219 9.913492 4.266660 11.770979 11.286179 31 C 11.808219 11.139199 5.704584 13.109526 12.500509 32 H 2.765972 3.846701 4.315001 3.985940 4.811613 33 H 4.123124 4.470998 3.659939 5.449165 5.722598 34 H 2.942013 4.210108 4.681000 4.229864 5.209912 35 H 4.551370 3.774395 4.071543 5.567509 4.933413 36 H 3.381082 2.958838 5.335372 4.156148 3.803252 37 H 4.574326 4.589682 4.290018 5.532013 5.540564 38 H 3.962662 2.851392 4.917988 5.012564 4.165431 39 H 3.355069 1.083638 6.547195 3.873179 2.148339 40 H 2.153588 3.872211 8.656523 1.082680 3.413398 41 H 3.839221 2.167388 8.869622 3.400563 1.083203 42 H 3.335623 4.693682 7.095209 3.997617 5.204923 43 H 7.567799 8.282198 2.213698 8.914914 9.544982 44 H 5.408593 4.672733 8.125231 5.877536 5.188359 45 H 9.249286 9.498272 2.735437 10.614128 10.840238 46 H 7.330713 6.551187 2.673450 8.581902 7.912495 47 H 11.257877 11.134437 4.655177 12.619703 12.511560 48 H 9.762064 8.771690 4.633884 10.984136 10.096371 21 22 23 24 25 21 C 0.000000 22 C 6.837885 0.000000 23 C 4.756547 8.826170 0.000000 24 C 7.934670 2.536665 9.768402 0.000000 25 C 2.091538 7.702374 5.217785 8.163043 0.000000 26 C 9.018493 3.022541 11.072199 1.401372 9.328461 27 C 8.100442 3.766770 9.714170 1.400862 7.980736 28 C 10.094839 4.404342 12.174982 2.421967 10.202651 29 C 9.281265 4.948095 10.949005 2.422038 8.982191 30 C 10.212646 5.203000 12.118552 2.791750 10.044485 31 C 11.475004 6.616746 13.395573 4.229690 11.163457 32 H 4.769742 4.230472 4.838691 5.697224 5.924838 33 H 3.245710 3.817326 6.102036 4.692670 3.888688 34 H 2.642737 4.444969 5.188069 5.972213 4.134700 35 H 6.321348 4.870063 5.694023 4.863546 6.510884 36 H 5.984499 5.798452 4.302454 6.375382 6.461763 37 H 6.875130 4.677778 5.930626 5.330802 7.535795 38 H 3.770855 5.622315 5.056937 5.623171 3.250979 39 H 4.680461 7.217190 3.372251 7.354252 4.237964 40 H 4.581456 8.524559 2.163062 9.986888 5.829559 41 H 5.641808 9.388837 2.141545 9.781180 5.300008 42 H 1.081185 6.862079 4.882256 8.273886 3.152456 43 H 7.557659 1.079924 9.796796 2.941683 8.488427 44 H 3.135883 8.551710 5.751237 8.775086 1.080506 45 H 9.163045 2.726910 11.317284 2.162002 9.694921 46 H 7.455103 4.031129 8.803373 2.146701 7.219024 47 H 10.969274 5.068131 13.169621 3.406308 11.139402 48 H 9.610460 5.890346 11.100772 3.406714 9.086395 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805501 6.152575 8.075686 7.531593 8.391774 33 H 5.792809 4.971854 6.892273 6.216176 7.073196 34 H 7.003058 6.439850 8.235455 7.761130 8.568375 35 H 6.183934 4.662542 7.124383 5.845900 6.978392 36 H 7.651113 6.349486 8.708781 7.585036 8.678876 37 H 6.461444 5.534631 7.555079 6.775375 7.690713 38 H 6.962071 5.267353 7.824884 6.357321 7.560827 39 H 8.745054 6.945575 9.631541 8.025185 9.310952 40 H 11.157806 10.230881 12.393578 11.562856 12.578085 41 H 11.162438 9.422356 12.094507 10.502147 11.793633 42 H 9.287950 8.601009 10.443910 9.836519 10.692023 43 H 2.916071 4.304256 4.246746 5.302425 5.276878 44 H 9.947221 8.448786 10.720597 9.341294 10.442501 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156958 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398830 3.329126 0.000000 34 H 9.947070 2.562106 1.782536 0.000000 35 H 8.226974 3.061649 4.269695 4.699720 0.000000 36 H 9.963451 2.502371 4.748014 4.521811 1.777477 37 H 9.003315 2.488086 4.909185 4.831480 1.774751 38 H 8.741310 4.038720 2.568068 3.507124 3.450725 39 H 10.467943 4.301126 4.513793 4.670724 3.444624 40 H 13.943125 4.520730 6.127512 4.696250 6.453630 41 H 12.943843 5.785820 6.577191 6.217337 5.484623 42 H 12.001076 4.678419 3.636436 2.534645 6.707191 43 H 6.618940 5.166554 4.632218 5.206810 5.932661 44 H 11.473366 6.864981 4.778315 5.186497 7.124831 45 H 4.587346 6.825786 5.997235 7.007043 6.639359 46 H 4.600687 5.592668 4.468329 5.940000 3.822157 47 H 2.674367 8.951041 7.786942 9.075505 8.139106 48 H 2.673183 8.068029 6.701866 8.301025 6.074279 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963868 4.801258 0.000000 39 H 3.095691 4.632760 2.389814 0.000000 40 H 4.975356 6.200844 5.988332 4.955794 0.000000 41 H 4.460536 6.230187 4.724687 2.501780 4.297672 42 H 6.205188 6.991471 4.582159 5.346205 4.212572 43 H 6.842697 5.654906 6.600647 8.272149 9.365482 44 H 7.148553 8.296899 3.768021 4.598817 6.604873 45 H 7.950842 6.661171 7.482111 9.248864 11.196779 46 H 5.533419 4.945324 4.346101 5.923700 9.468915 47 H 9.689054 8.460599 8.859135 10.691140 13.301417 48 H 7.840532 7.199106 6.449850 8.003813 11.902908 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.431221 7.513337 0.000000 44 H 5.502835 4.168891 9.341073 0.000000 45 H 11.600598 9.310752 2.267022 10.392986 0.000000 46 H 8.400485 8.023005 4.774097 7.655457 4.295418 47 H 13.147637 11.271559 4.702700 11.667848 2.461243 48 H 10.446524 10.256210 6.322302 9.331002 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484573 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617379 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6558898705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3391. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2044 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3391. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3373 2499. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 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 0.000000771 -0.000003202 -0.000001961 2 9 0.000000497 -0.000002413 -0.000000139 3 9 -0.000000284 0.000001281 0.000000639 4 8 -0.000000348 0.000001428 0.000000690 5 7 0.000000066 -0.000001169 0.000003032 6 7 0.000000205 -0.000000215 -0.000001551 7 7 -0.000000224 0.000000207 0.000003958 8 7 -0.000000056 -0.000001201 0.000005294 9 7 -0.000000451 0.000002765 -0.000001134 10 6 0.000000002 0.000000021 0.000000284 11 6 0.000000177 -0.000000449 -0.000001561 12 6 0.000000172 -0.000001372 0.000001445 13 6 -0.000000101 0.000000380 0.000000371 14 6 -0.000000036 0.000001019 -0.000002769 15 6 0.000000289 -0.000001075 -0.000001646 16 6 0.000000145 -0.000000892 0.000000196 17 6 -0.000000472 0.000001939 0.000000634 18 6 0.000000328 -0.000001156 -0.000001713 19 6 0.000000122 -0.000000605 0.000000235 20 6 -0.000000507 0.000002258 0.000000788 21 6 0.000000147 -0.000001993 0.000003910 22 6 0.000000704 -0.000002714 -0.000001958 23 6 -0.000000237 0.000000983 0.000000520 24 6 0.000000127 -0.000000307 -0.000001599 25 6 -0.000000414 0.000000063 0.000005319 26 6 0.000000350 -0.000001142 -0.000001993 27 6 -0.000000219 0.000001318 -0.000001042 28 6 0.000000202 -0.000000357 -0.000001857 29 6 -0.000000388 0.000002115 -0.000000930 30 6 -0.000000140 0.000001291 -0.000001365 31 6 -0.000000410 0.000002071 -0.000001191 32 1 0.000000420 -0.000001437 -0.000001938 33 1 0.000000185 -0.000001426 0.000001589 34 1 0.000000463 -0.000002606 0.000001036 35 1 -0.000000262 0.000002006 -0.000002391 36 1 -0.000000133 0.000001478 -0.000002683 37 1 0.000000117 0.000000666 -0.000004018 38 1 -0.000000417 0.000001551 0.000001886 39 1 -0.000000635 0.000002898 0.000000831 40 1 0.000000325 -0.000001598 0.000000073 41 1 -0.000000773 0.000003479 0.000001006 42 1 0.000000419 -0.000003146 0.000003465 43 1 0.000000885 -0.000003725 -0.000002070 44 1 -0.000000582 0.000001023 0.000006222 45 1 0.000000637 -0.000002377 -0.000002440 46 1 -0.000000346 0.000001952 -0.000000745 47 1 0.000000335 -0.000000989 -0.000002201 48 1 -0.000000656 0.000003374 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000016 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 18 55 DE= 2.18D-11 DEPred=-1.37D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00100 0.00267 0.00337 0.00460 0.00566 Eigenvalues --- 0.00826 0.00949 0.01285 0.01470 0.01506 Eigenvalues --- 0.01595 0.01828 0.01935 0.02091 0.02105 Eigenvalues --- 0.02149 0.02154 0.02185 0.02188 0.02197 Eigenvalues --- 0.02200 0.02208 0.02216 0.02238 0.02241 Eigenvalues --- 0.02271 0.02275 0.02283 0.02308 0.02477 Eigenvalues --- 0.02504 0.02583 0.02822 0.02838 0.04062 Eigenvalues --- 0.04892 0.05126 0.05347 0.05638 0.05703 Eigenvalues --- 0.05727 0.05831 0.06722 0.07052 0.07130 Eigenvalues --- 0.07807 0.08421 0.08739 0.09235 0.12369 Eigenvalues --- 0.14050 0.14997 0.15479 0.15956 0.15987 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16012 Eigenvalues --- 0.16032 0.16050 0.16094 0.16270 0.17281 Eigenvalues --- 0.17587 0.19688 0.20395 0.20906 0.22086 Eigenvalues --- 0.22457 0.22753 0.23145 0.23750 0.24083 Eigenvalues --- 0.24259 0.24520 0.24893 0.24980 0.25009 Eigenvalues --- 0.25365 0.25975 0.26109 0.26936 0.27868 Eigenvalues --- 0.28392 0.28991 0.29853 0.31084 0.31651 Eigenvalues --- 0.32577 0.33773 0.34091 0.34111 0.34559 Eigenvalues --- 0.34573 0.34631 0.34926 0.35001 0.35149 Eigenvalues --- 0.35469 0.35495 0.35521 0.35616 0.35663 Eigenvalues --- 0.35697 0.35761 0.35920 0.36182 0.36434 Eigenvalues --- 0.37197 0.40005 0.40763 0.41993 0.42470 Eigenvalues --- 0.42941 0.43414 0.44362 0.45977 0.46089 Eigenvalues --- 0.46493 0.46796 0.47313 0.47513 0.47679 Eigenvalues --- 0.48122 0.49035 0.49558 0.50217 0.52378 Eigenvalues --- 0.52914 0.53344 0.55161 0.56565 0.60397 Eigenvalues --- 0.63480 0.65932 1.29951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.46112573D-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: 0.91183 0.08817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 -0.00000 0.00000 0.00000 3.29672 R2 3.24140 0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55381 -0.00000 0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 -0.00000 -0.00000 -0.00000 -0.00000 2.53299 R5 2.65967 -0.00000 -0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 -0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 0.00000 0.00000 0.00000 0.00000 2.53493 R10 2.44974 0.00000 0.00000 0.00000 0.00000 2.44974 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49984 -0.00000 0.00000 0.00000 0.00000 2.49984 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 1.30070 D8 3.02896 -0.00000 0.00000 0.00000 0.00000 3.02896 D9 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D10 -1.01987 -0.00000 0.00000 0.00000 0.00000 -1.01987 D11 1.05749 -0.00000 0.00000 0.00000 0.00000 1.05749 D12 3.12683 0.00000 0.00000 0.00000 0.00000 3.12684 D13 1.96649 0.00000 0.00000 0.00000 0.00000 1.96649 D14 -2.23933 -0.00000 0.00000 0.00000 0.00000 -2.23933 D15 -0.16999 0.00000 0.00000 0.00000 0.00000 -0.16999 D16 -0.01983 -0.00000 -0.00000 0.00000 0.00000 -0.01983 D17 3.12896 0.00000 0.00000 0.00000 0.00000 3.12896 D18 -3.01907 -0.00000 -0.00000 -0.00000 -0.00000 -3.01907 D19 0.12972 0.00000 -0.00000 -0.00000 -0.00000 0.12972 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 D22 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D23 -3.13489 -0.00000 0.00000 0.00000 0.00000 -3.13489 D24 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D25 3.13231 -0.00000 0.00000 0.00000 0.00000 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3.14004 D98 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02107 -0.00000 0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 -0.00000 0.00000 -0.00000 3.13519 D106 -0.00352 0.00000 -0.00000 -0.00000 -0.00000 -0.00352 D107 -0.00634 -0.00000 -0.00000 0.00000 0.00000 -0.00634 D108 3.13814 0.00000 -0.00000 -0.00000 -0.00000 3.13814 D109 -0.00443 0.00000 -0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D111 3.12438 0.00000 -0.00000 0.00000 0.00000 3.12438 D112 -0.01067 0.00000 -0.00000 0.00000 0.00000 -0.01067 D113 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13411 -0.00000 -0.00000 0.00000 0.00000 3.13411 D120 -0.00436 0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 -0.00000 -0.00000 0.00000 0.00000 -0.00219 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=-2.485513D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7446 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7153 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3514 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3404 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4074 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4509 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3414 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2963 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3807 -DE/DX = 0.0 ! ! R12 R(7,25) 1.322 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3229 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3555 -DE/DX = 0.0 ! ! R15 R(9,31) 1.158 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5556 -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) 1.5308 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5075 -DE/DX = 0.0 ! ! R21 R(11,32) 1.095 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0927 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3936 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3955 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0923 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3839 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3921 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0836 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3684 -DE/DX = 0.0 ! ! R33 R(18,24) 1.475 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3867 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0827 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3854 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0832 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4014 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4009 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0805 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0845 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0835 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4002 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3992 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4379 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4472 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4744 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1955 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.6269 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.6904 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.734 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7457 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6783 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2427 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9412 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.541 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0751 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4948 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4885 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2136 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6591 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.442 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0673 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4932 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.8267 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4349 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8157 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5857 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5264 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9195 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5119 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.167 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.2103 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6227 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8873 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5304 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.929 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0359 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8139 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6069 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9486 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1125 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.9386 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8632 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.382 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.753 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.89 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2276 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8805 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7892 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9695 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2398 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0058 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1605 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8336 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4226 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7332 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8443 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.2961 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5925 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.11 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0793 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8728 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0456 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4096 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2847 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3057 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.3472 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4847 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1681 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6419 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7395 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6179 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6798 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3156 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0006 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.649 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0016 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3492 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.5664 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4638 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9688 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.5857 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5021 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9121 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.3496 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8053 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.8449 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.008 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0015 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3562 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.8163 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3508 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1418 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -166.1712 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -47.061 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 74.5246 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5464 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8029 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.4343 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.5898 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.1544 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.6716 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.3043 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7397 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1361 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.276 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9798 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.4323 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2518 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.9283 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0305 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6158 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2326 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4683 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9169 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5185 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4194 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8861 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.2245 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.1541 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.4179 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6023 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.2238 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.2043 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7495 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.8719 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.4439 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.9414 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.2582 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.2256 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.7309 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.0695 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8979 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6761 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8757 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.1568 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.3339 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.7365 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.7326 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.197 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.6665 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.4039 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.3739 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -57.0131 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.8937 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.9098 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.7031 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.8226 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2727 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3403 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5403 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.6799 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.5124 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.2942 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5135 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.9107 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.897 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4354 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9334 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6319 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1339 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9359 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4392 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0025 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4941 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6769 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.2301 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.172 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.735 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0801 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.89 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5686 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4015 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2957 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1436 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8458 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.4065 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.433 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.571 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.0339 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.9622 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9682 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0806 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1254 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8258 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9111 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0397 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1182 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.931 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.5353 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2071 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4608 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7968 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6331 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2018 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.363 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.802 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2536 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8784 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0137 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6111 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0604 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8412 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8931 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0085 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0556 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8763 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5711 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2496 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1517 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9723 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9461 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757954 -1.550511 2.613073 2 9 0 -3.555531 -0.924590 1.740336 3 9 0 -6.938707 -0.986787 -1.491427 4 8 0 -0.783472 0.306996 -1.221685 5 7 0 -2.204012 2.004671 0.784598 6 7 0 1.569260 -1.036862 0.238643 7 7 0 -1.994844 2.742656 -0.325171 8 7 0 -3.830004 3.466247 0.764816 9 7 0 8.696982 0.780075 -1.731285 10 6 0 -1.506693 -0.179416 -0.116591 11 6 0 -0.867538 -1.537754 0.291076 12 6 0 -1.387930 0.834107 1.047078 13 6 0 -2.976264 -0.397490 -0.489796 14 6 0 -0.783513 -2.491096 -0.903621 15 6 0 0.498785 -1.349394 0.899643 16 6 0 -3.934642 -0.764495 0.453099 17 6 0 -3.420258 -0.237412 -1.803051 18 6 0 2.669189 -0.932583 1.066590 19 6 0 -5.270052 -0.968631 0.152792 20 6 0 -4.752002 -0.433220 -2.158168 21 6 0 -3.306884 2.438541 1.412979 22 6 0 2.416324 -1.173623 2.389621 23 6 0 -5.651784 -0.795562 -1.169027 24 6 0 3.973984 -0.574158 0.479384 25 6 0 -2.993707 3.608032 -0.292524 26 6 0 5.158151 -0.666348 1.223085 27 6 0 4.034403 -0.132109 -0.848531 28 6 0 6.375427 -0.316900 0.660529 29 6 0 5.247228 0.218347 -1.422471 30 6 0 6.421098 0.127620 -0.666482 31 6 0 7.681770 0.489013 -1.256205 32 1 0 -1.519407 -1.969316 1.057786 33 1 0 -0.343631 1.144382 1.132054 34 1 0 -1.719068 0.407364 1.993688 35 1 0 -0.125271 -2.073262 -1.666049 36 1 0 -1.773601 -2.651031 -1.336481 37 1 0 -0.383515 -3.455305 -0.582994 38 1 0 -1.026646 1.241819 -1.341602 39 1 0 -2.695046 0.039591 -2.559099 40 1 0 -5.980303 -1.249249 0.920251 41 1 0 -5.093547 -0.309969 -3.178700 42 1 0 -3.674968 1.985467 2.323034 43 1 0 3.095635 -1.143296 3.228581 44 1 0 -3.115241 4.364813 -1.054105 45 1 0 5.135400 -1.024791 2.246386 46 1 0 3.117568 -0.064939 -1.422082 47 1 0 7.289611 -0.391442 1.238439 48 1 0 5.290909 0.562614 -2.449636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445176 0.000000 3 F 8.740897 4.679107 0.000000 4 O 4.531191 4.239655 6.295518 0.000000 5 N 4.975528 3.364611 6.045365 2.987507 0.000000 6 N 2.561244 5.341458 8.682232 3.077964 4.877148 7 N 5.885783 4.488959 6.301641 2.864192 1.349059 8 N 7.045088 4.506265 5.880831 4.817510 2.186423 9 N 9.345226 12.848428 15.737030 9.505920 11.254376 10 C 3.802576 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114745 6.351376 2.387177 3.818180 12 C 3.569812 2.876128 6.369520 2.406345 1.450898 13 C 4.990153 2.363657 4.129345 2.416670 2.826805 14 C 3.953221 4.138663 6.363558 2.816111 5.007975 15 C 1.744551 4.162295 7.820805 2.981249 4.309072 16 C 5.225300 1.351420 3.585387 3.725972 3.282263 17 C 6.219632 3.611939 3.610838 2.754452 3.633471 18 C 2.535008 6.261081 9.942738 4.323612 5.696935 19 C 6.536697 2.337054 2.342690 4.862695 4.317441 20 C 7.373784 4.107472 2.352160 4.144170 4.592977 21 C 5.820280 3.388161 5.775689 4.225227 1.341429 22 C 1.715275 6.012207 10.129859 5.047025 5.833109 23 C 7.480572 3.588220 1.340403 4.991880 4.852328 24 C 3.981048 7.642407 11.096899 5.128689 6.701578 25 C 7.009138 4.999283 6.173553 4.079868 2.086762 26 C 4.698463 8.732840 12.401824 6.498245 7.843983 27 C 4.972895 8.058372 11.025104 4.852214 6.793435 28 C 6.073733 10.007956 13.503548 7.428446 8.888862 29 C 6.290315 9.423281 12.245575 6.034693 7.973900 30 C 6.755946 10.316639 13.431560 7.228157 8.945473 31 C 8.189640 11.715565 14.696654 8.467269 10.207388 32 H 2.789389 2.388122 6.068991 3.304418 4.041768 33 H 3.266398 3.868714 7.410773 2.536683 2.078904 34 H 3.217537 2.282736 6.429177 3.350229 2.061179 35 H 4.400481 4.968862 6.901727 2.509246 5.191952 36 H 4.818598 3.952553 5.428815 3.121451 5.134178 37 H 3.891790 4.675903 7.063241 3.837030 5.915729 38 H 5.159588 4.537282 6.319937 0.973349 2.547324 39 H 6.418956 4.489457 4.494666 2.348254 3.909343 40 H 6.954172 2.580206 2.608374 5.832395 4.986659 41 H 8.326082 5.190392 2.590287 4.773604 5.423532 42 H 5.677857 2.970225 5.834073 4.872683 2.128583 43 H 2.451413 6.819143 11.090130 6.079118 6.630913 44 H 7.964979 5.998378 6.591643 4.683066 3.127529 45 H 4.424124 8.706227 12.639491 6.988148 8.073502 46 H 4.904812 7.434388 10.098677 3.923851 6.121432 47 H 6.774630 10.869832 14.500057 8.468453 9.801848 48 H 7.116460 9.900866 12.364559 6.202525 8.289369 6 7 8 9 10 6 N 0.000000 7 N 5.225464 0.000000 8 N 7.050312 2.253768 0.000000 9 N 7.614874 10.961023 13.052641 0.000000 10 C 3.212925 2.969899 4.411974 10.375107 0.000000 11 C 2.488298 4.469058 5.834438 10.047005 1.555568 12 C 3.591527 2.427750 3.601605 10.460768 1.547727 13 C 4.647710 3.294055 4.151070 11.797993 1.531822 14 C 2.992508 5.403154 6.895993 10.063070 2.546815 15 C 1.296346 4.946031 6.476650 8.869434 2.534467 16 C 5.514809 4.082723 4.243500 12.911823 2.561602 17 C 5.450039 3.618941 4.525364 12.160096 2.551322 18 C 1.380657 6.098981 7.853679 6.862623 4.405129 19 C 6.840191 4.972834 4.702813 14.201611 3.854646 20 C 6.787300 4.587809 4.959815 13.510348 3.842459 21 C 6.101989 2.198887 1.322857 12.519174 3.526184 22 C 2.315800 6.493515 7.948899 7.761796 4.760211 23 C 7.360926 5.157935 5.022116 14.445963 4.320768 24 C 2.460640 6.875715 8.792529 5.387738 5.527099 25 C 6.532829 1.321995 1.355530 12.113612 4.072706 26 C 3.739859 8.073644 9.903297 4.831539 6.815569 27 C 2.842086 6.700000 8.797724 4.832285 5.589429 28 C 4.878071 8.966265 10.884572 3.509095 7.921529 29 C 4.226381 7.747503 9.885809 3.508804 6.890500 30 C 5.071055 8.819466 10.875667 2.595988 7.952768 31 C 6.475001 9.979107 12.061069 1.158048 9.282961 32 H 3.328713 4.933689 5.913547 10.941329 2.140809 33 H 3.035649 2.721118 4.204844 9.490212 2.159692 34 H 3.997383 3.302536 3.914453 11.068353 2.200611 35 H 2.751983 5.337257 7.093681 9.272429 2.809946 36 H 4.032527 5.492135 6.787144 11.025492 2.769161 37 H 3.215164 6.409178 7.848743 10.085259 3.494354 38 H 3.798459 2.055006 4.152577 9.742382 1.936752 39 H 5.212525 3.575930 4.906986 11.446043 2.725068 40 H 7.583244 5.776700 5.184964 15.052292 4.715164 41 H 7.523271 5.202222 5.604255 13.909058 4.717953 42 H 6.401648 3.226320 2.155177 13.075000 3.916620 43 H 3.358701 7.324121 8.676549 7.724942 5.770672 44 H 7.265938 2.101912 2.150995 12.362748 4.910844 45 H 4.092497 8.464451 10.136219 5.635981 7.100402 46 H 2.469797 5.934859 8.094477 5.651506 4.806370 47 H 5.842823 9.923132 11.779301 3.488898 8.902585 48 H 4.861671 7.896083 10.097269 3.487786 7.225033 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902245 3.059835 0.000000 15 C 1.507538 2.889482 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840762 4.494084 17 C 3.548610 3.660839 1.395491 3.583362 4.888758 18 C 3.670979 4.425131 5.880459 4.269876 2.216361 19 C 4.441301 4.372697 2.449609 4.854166 5.829429 20 C 4.723119 4.816296 2.436799 4.643021 6.144945 21 C 4.797916 2.527939 3.431170 6.002945 5.393986 22 C 3.914107 4.506190 6.162259 4.777043 2.434725 23 C 5.056853 5.074189 2.788947 5.161912 6.512728 24 C 4.940071 5.572755 7.019719 5.312356 3.585333 25 C 5.598241 3.473862 4.010415 6.515962 6.180198 26 C 6.159295 6.718149 8.317148 6.569319 4.720260 27 C 5.225281 5.824826 7.024854 5.364715 4.127770 28 C 7.354421 7.857732 9.422519 7.643567 5.971443 29 C 6.588664 7.106557 8.299094 6.631752 5.513414 30 C 7.537546 8.025978 9.413680 7.669441 6.301437 31 C 8.921464 9.363955 10.722264 8.981447 7.721573 32 H 1.095000 2.806525 2.643497 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189769 2.642461 34 H 2.721668 1.089877 2.897589 4.203657 3.033481 35 H 2.160570 4.172308 3.509978 1.090488 2.737919 36 H 2.170087 4.239844 2.691045 1.092346 3.443580 37 H 2.162239 4.697344 4.010146 1.092017 2.722411 38 H 3.227534 2.450010 2.685874 3.766376 3.750267 39 H 3.735144 3.917183 2.133574 3.577561 4.908435 40 H 5.159405 5.044437 3.426073 5.645822 6.479895 41 H 5.604102 5.735653 3.423559 5.339446 6.999105 42 H 4.942025 2.860811 3.752157 6.229882 5.528794 43 H 4.948865 5.363901 7.158946 5.825757 3.494289 44 H 6.457707 4.456957 4.797634 7.243141 7.037790 45 H 6.334163 6.888227 8.583664 6.863390 4.839140 46 H 4.580956 5.215797 6.173697 4.623145 3.728036 47 H 8.291598 8.765746 10.410332 8.612335 6.866424 48 H 7.060419 7.543713 8.550376 6.972368 6.151252 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634396 6.767530 0.000000 19 C 1.383898 2.789577 7.991737 0.000000 20 C 2.756182 1.392118 8.106941 2.428080 0.000000 21 C 3.402188 4.185263 6.870073 4.129275 4.805046 22 C 6.652239 7.247115 1.368376 8.007859 8.521472 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910960 7.745819 1.475049 9.258210 9.116983 25 C 4.534347 4.153442 7.384631 5.130877 4.785808 26 C 9.125865 9.106623 2.508048 10.487341 10.473698 27 C 8.099373 7.516260 2.484402 9.395493 8.888573 28 C 10.321865 10.101039 3.778909 11.674747 11.479471 29 C 9.422871 8.687800 3.763821 10.700633 10.047407 30 C 10.454219 9.913492 4.266660 11.770979 11.286179 31 C 11.808219 11.139199 5.704584 13.109526 12.500509 32 H 2.765972 3.846701 4.315001 3.985940 4.811613 33 H 4.123124 4.470998 3.659939 5.449165 5.722598 34 H 2.942013 4.210108 4.681000 4.229864 5.209912 35 H 4.551370 3.774395 4.071543 5.567509 4.933413 36 H 3.381082 2.958838 5.335372 4.156148 3.803252 37 H 4.574326 4.589682 4.290018 5.532013 5.540564 38 H 3.962662 2.851392 4.917988 5.012564 4.165431 39 H 3.355069 1.083638 6.547195 3.873179 2.148339 40 H 2.153588 3.872211 8.656523 1.082680 3.413398 41 H 3.839221 2.167388 8.869622 3.400563 1.083203 42 H 3.335623 4.693682 7.095209 3.997617 5.204923 43 H 7.567799 8.282198 2.213698 8.914914 9.544982 44 H 5.408593 4.672733 8.125231 5.877536 5.188359 45 H 9.249286 9.498272 2.735437 10.614128 10.840238 46 H 7.330713 6.551187 2.673450 8.581902 7.912495 47 H 11.257877 11.134437 4.655177 12.619703 12.511560 48 H 9.762064 8.771690 4.633884 10.984136 10.096371 21 22 23 24 25 21 C 0.000000 22 C 6.837885 0.000000 23 C 4.756547 8.826170 0.000000 24 C 7.934670 2.536665 9.768402 0.000000 25 C 2.091538 7.702374 5.217785 8.163043 0.000000 26 C 9.018493 3.022541 11.072199 1.401372 9.328461 27 C 8.100442 3.766770 9.714170 1.400862 7.980736 28 C 10.094839 4.404342 12.174982 2.421967 10.202651 29 C 9.281265 4.948095 10.949005 2.422038 8.982191 30 C 10.212646 5.203000 12.118552 2.791750 10.044485 31 C 11.475004 6.616746 13.395573 4.229690 11.163457 32 H 4.769742 4.230472 4.838691 5.697224 5.924838 33 H 3.245710 3.817326 6.102036 4.692670 3.888688 34 H 2.642737 4.444969 5.188069 5.972213 4.134700 35 H 6.321348 4.870063 5.694023 4.863546 6.510884 36 H 5.984499 5.798452 4.302454 6.375382 6.461763 37 H 6.875130 4.677778 5.930626 5.330802 7.535795 38 H 3.770855 5.622315 5.056937 5.623171 3.250979 39 H 4.680461 7.217190 3.372251 7.354252 4.237964 40 H 4.581456 8.524559 2.163062 9.986888 5.829559 41 H 5.641808 9.388837 2.141545 9.781180 5.300008 42 H 1.081185 6.862079 4.882256 8.273886 3.152456 43 H 7.557659 1.079924 9.796796 2.941683 8.488427 44 H 3.135883 8.551710 5.751237 8.775086 1.080506 45 H 9.163045 2.726910 11.317284 2.162002 9.694921 46 H 7.455103 4.031129 8.803373 2.146701 7.219024 47 H 10.969274 5.068131 13.169621 3.406308 11.139402 48 H 9.610460 5.890346 11.100772 3.406714 9.086395 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805501 6.152575 8.075686 7.531593 8.391774 33 H 5.792809 4.971854 6.892273 6.216176 7.073196 34 H 7.003058 6.439850 8.235455 7.761130 8.568375 35 H 6.183934 4.662542 7.124383 5.845900 6.978392 36 H 7.651113 6.349486 8.708781 7.585036 8.678876 37 H 6.461444 5.534631 7.555079 6.775375 7.690713 38 H 6.962071 5.267353 7.824884 6.357321 7.560827 39 H 8.745054 6.945575 9.631541 8.025185 9.310952 40 H 11.157806 10.230881 12.393578 11.562856 12.578085 41 H 11.162438 9.422356 12.094507 10.502147 11.793633 42 H 9.287950 8.601009 10.443910 9.836519 10.692023 43 H 2.916071 4.304256 4.246746 5.302425 5.276878 44 H 9.947221 8.448786 10.720597 9.341294 10.442501 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156958 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398830 3.329126 0.000000 34 H 9.947070 2.562106 1.782536 0.000000 35 H 8.226974 3.061649 4.269695 4.699720 0.000000 36 H 9.963451 2.502371 4.748014 4.521811 1.777477 37 H 9.003315 2.488086 4.909185 4.831480 1.774751 38 H 8.741310 4.038720 2.568068 3.507124 3.450725 39 H 10.467943 4.301126 4.513793 4.670724 3.444624 40 H 13.943125 4.520730 6.127512 4.696250 6.453630 41 H 12.943843 5.785820 6.577191 6.217337 5.484623 42 H 12.001076 4.678419 3.636436 2.534645 6.707191 43 H 6.618940 5.166554 4.632218 5.206810 5.932661 44 H 11.473366 6.864981 4.778315 5.186497 7.124831 45 H 4.587346 6.825786 5.997235 7.007043 6.639359 46 H 4.600687 5.592668 4.468329 5.940000 3.822157 47 H 2.674367 8.951041 7.786942 9.075505 8.139106 48 H 2.673183 8.068029 6.701866 8.301025 6.074279 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963868 4.801258 0.000000 39 H 3.095691 4.632760 2.389814 0.000000 40 H 4.975356 6.200844 5.988332 4.955794 0.000000 41 H 4.460536 6.230187 4.724687 2.501780 4.297672 42 H 6.205188 6.991471 4.582159 5.346205 4.212572 43 H 6.842697 5.654906 6.600647 8.272149 9.365482 44 H 7.148553 8.296899 3.768021 4.598817 6.604873 45 H 7.950842 6.661171 7.482111 9.248864 11.196779 46 H 5.533419 4.945324 4.346101 5.923700 9.468915 47 H 9.689054 8.460599 8.859135 10.691140 13.301417 48 H 7.840532 7.199106 6.449850 8.003813 11.902908 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.431221 7.513337 0.000000 44 H 5.502835 4.168891 9.341073 0.000000 45 H 11.600598 9.310752 2.267022 10.392986 0.000000 46 H 8.400485 8.023005 4.774097 7.655457 4.295418 47 H 13.147637 11.271559 4.702700 11.667848 2.461243 48 H 10.446524 10.256210 6.322302 9.331002 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484573 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617379 0.0598207 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96723 -25.28573 -25.27385 -19.64733 -14.86417 Alpha occ. eigenvalues -- -14.80380 -14.77399 -14.77274 -14.76425 -10.65440 Alpha occ. eigenvalues -- -10.65013 -10.63699 -10.62769 -10.62717 -10.60810 Alpha occ. eigenvalues -- -10.60691 -10.60136 -10.60009 -10.59965 -10.59075 Alpha occ. eigenvalues -- -10.58499 -10.57957 -10.57865 -10.57781 -10.57398 Alpha occ. eigenvalues -- -10.57208 -10.57062 -10.56994 -10.56659 -10.56408 Alpha occ. eigenvalues -- -10.54069 -8.31347 -6.23316 -6.23094 -6.22914 Alpha occ. eigenvalues -- -1.38240 -1.37426 -1.21471 -1.16289 -1.08833 Alpha occ. eigenvalues -- -1.02498 -1.02426 -0.98726 -0.98511 -0.95987 Alpha occ. eigenvalues -- -0.92915 -0.90469 -0.89849 -0.87121 -0.86485 Alpha occ. eigenvalues -- -0.86388 -0.84260 -0.82210 -0.76508 -0.74388 Alpha occ. eigenvalues -- -0.72964 -0.72604 -0.72405 -0.71322 -0.69179 Alpha occ. eigenvalues -- -0.68484 -0.66916 -0.65425 -0.63882 -0.62884 Alpha occ. eigenvalues -- -0.62322 -0.61650 -0.60573 -0.59496 -0.57999 Alpha occ. eigenvalues -- -0.57568 -0.57125 -0.56570 -0.55476 -0.54620 Alpha occ. eigenvalues -- -0.53972 -0.53694 -0.52760 -0.52253 -0.51241 Alpha occ. eigenvalues -- -0.50986 -0.50716 -0.50358 -0.50069 -0.49328 Alpha occ. eigenvalues -- -0.48399 -0.47533 -0.47135 -0.46831 -0.46086 Alpha occ. eigenvalues -- -0.44853 -0.44842 -0.43879 -0.43384 -0.43086 Alpha occ. eigenvalues -- -0.42888 -0.42765 -0.42191 -0.41977 -0.41213 Alpha occ. eigenvalues -- -0.40225 -0.39660 -0.37308 -0.36494 -0.35687 Alpha occ. eigenvalues -- -0.35356 -0.34247 -0.34064 -0.33277 -0.32580 Alpha occ. eigenvalues -- -0.31879 -0.30441 -0.27897 Alpha virt. eigenvalues -- -0.03325 0.00473 0.01572 0.01933 0.02836 Alpha virt. eigenvalues -- 0.03981 0.05027 0.07791 0.07970 0.08789 Alpha virt. eigenvalues -- 0.12273 0.12773 0.13560 0.14445 0.15077 Alpha virt. eigenvalues -- 0.15831 0.16248 0.17113 0.17737 0.18463 Alpha virt. eigenvalues -- 0.18766 0.19128 0.19256 0.19776 0.20487 Alpha virt. eigenvalues -- 0.21083 0.21203 0.21470 0.22374 0.22898 Alpha virt. eigenvalues -- 0.23000 0.23609 0.24459 0.24693 0.25078 Alpha virt. eigenvalues -- 0.25611 0.26038 0.26510 0.27352 0.28802 Alpha virt. eigenvalues -- 0.29332 0.29570 0.29962 0.30971 0.31444 Alpha virt. eigenvalues -- 0.32893 0.33590 0.33898 0.34571 0.36281 Alpha virt. eigenvalues -- 0.36849 0.37152 0.38279 0.39413 0.40925 Alpha virt. eigenvalues -- 0.41690 0.42092 0.42938 0.44286 0.44684 Alpha virt. eigenvalues -- 0.47639 0.47869 0.48612 0.49691 0.52539 Alpha virt. eigenvalues -- 0.52920 0.54034 0.54170 0.54966 0.55868 Alpha virt. eigenvalues -- 0.56007 0.56237 0.56715 0.57233 0.58000 Alpha virt. eigenvalues -- 0.58333 0.58926 0.59157 0.59383 0.60407 Alpha virt. eigenvalues -- 0.60574 0.61513 0.61927 0.62505 0.62634 Alpha virt. eigenvalues -- 0.62900 0.63180 0.63740 0.63945 0.64455 Alpha virt. eigenvalues -- 0.65558 0.65680 0.66363 0.66534 0.67556 Alpha virt. eigenvalues -- 0.67875 0.69354 0.69789 0.69815 0.70246 Alpha virt. eigenvalues -- 0.70535 0.70843 0.71223 0.71526 0.72509 Alpha virt. eigenvalues -- 0.73267 0.74631 0.75292 0.76521 0.77066 Alpha virt. eigenvalues -- 0.77362 0.78247 0.78934 0.79569 0.80643 Alpha virt. eigenvalues -- 0.81141 0.82073 0.82764 0.83022 0.83312 Alpha virt. eigenvalues -- 0.83565 0.84160 0.84413 0.85103 0.85572 Alpha virt. eigenvalues -- 0.86470 0.87144 0.87445 0.87880 0.88268 Alpha virt. eigenvalues -- 0.88813 0.89092 0.89164 0.90233 0.90784 Alpha virt. eigenvalues -- 0.91299 0.91425 0.92382 0.92500 0.92827 Alpha virt. eigenvalues -- 0.93540 0.93968 0.94859 0.95112 0.95585 Alpha virt. eigenvalues -- 0.96550 0.97806 0.98018 0.99159 0.99821 Alpha virt. eigenvalues -- 1.00086 1.00909 1.02026 1.02483 1.03338 Alpha virt. eigenvalues -- 1.03911 1.04238 1.04956 1.05923 1.06913 Alpha virt. eigenvalues -- 1.08011 1.08667 1.09112 1.10889 1.12716 Alpha virt. eigenvalues -- 1.14086 1.15418 1.16476 1.17251 1.18465 Alpha virt. eigenvalues -- 1.19123 1.19901 1.20851 1.21121 1.21600 Alpha virt. eigenvalues -- 1.23051 1.23899 1.25436 1.27163 1.27353 Alpha virt. eigenvalues -- 1.27934 1.28718 1.29160 1.29980 1.31565 Alpha virt. eigenvalues -- 1.32075 1.32695 1.34374 1.35376 1.36697 Alpha virt. eigenvalues -- 1.37102 1.37829 1.38922 1.39616 1.41037 Alpha virt. eigenvalues -- 1.41645 1.42121 1.42387 1.43024 1.43362 Alpha virt. eigenvalues -- 1.43634 1.43753 1.44263 1.45132 1.45817 Alpha virt. eigenvalues -- 1.47715 1.48246 1.48815 1.49288 1.49322 Alpha virt. eigenvalues -- 1.50386 1.51574 1.52490 1.53848 1.54573 Alpha virt. eigenvalues -- 1.55784 1.56491 1.57193 1.57778 1.58524 Alpha virt. eigenvalues -- 1.61178 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-0.000008 0.000077 -0.000029 0.000000 -0.000000 0.001351 35 H -0.026523 -0.000157 0.000062 0.000000 -0.000000 0.000000 36 H -0.025666 -0.000054 0.000032 -0.000001 -0.000002 -0.000000 37 H 0.556744 0.000004 0.000007 -0.000000 0.000000 0.000000 38 H 0.000004 0.341981 -0.000165 -0.000000 0.000002 -0.000013 39 H 0.000007 -0.000165 0.519829 0.000009 -0.004125 0.000000 40 H -0.000000 -0.000000 0.000009 0.502843 -0.000097 0.000018 41 H 0.000000 0.000002 -0.004125 -0.000097 0.518484 -0.000000 42 H 0.000000 -0.000013 0.000000 0.000018 -0.000000 0.461697 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 -0.000088 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 -0.028882 0.000000 0.000002 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 0.000349 -0.000000 -0.000000 5 N 0.000000 0.004884 0.000000 -0.000000 0.000000 0.000000 6 N 0.003837 -0.000000 0.000014 0.014225 0.000001 -0.000003 7 N 0.000000 -0.046457 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039638 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000544 0.000539 10 C 0.000000 0.000005 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000032 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 0.000004 -0.000000 -0.000000 15 C 0.002206 -0.000000 -0.000001 -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 -0.004868 0.000000 -0.010377 -0.010373 -0.000162 -0.000158 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 0.005872 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364725 -0.000000 0.004739 0.000625 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006476 0.000000 -0.034343 -0.040205 0.002546 0.002766 25 C 0.000000 0.405825 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002669 -0.000000 0.373455 0.004329 -0.025436 0.000503 27 C -0.000185 0.000000 0.004369 0.377801 0.000561 -0.025829 28 C 0.000125 -0.000000 -0.029708 0.000473 0.379433 0.003637 29 C 0.000003 -0.000000 0.000536 -0.033214 0.003564 0.380132 30 C -0.000001 -0.000000 0.003335 0.003583 -0.039811 -0.040754 31 C 0.000000 0.000000 -0.000193 -0.000180 -0.004609 -0.004737 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000017 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 -0.000088 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.462177 -0.000000 0.001521 -0.000008 -0.000000 0.000000 44 H -0.000000 0.494206 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001521 -0.000000 0.533754 -0.000123 -0.003966 0.000015 46 H -0.000008 -0.000000 -0.000123 0.522801 0.000014 -0.004034 47 H -0.000000 -0.000000 -0.003966 0.000014 0.514543 -0.000122 48 H 0.000000 0.000000 0.000015 -0.004034 -0.000122 0.516245 Mulliken charges: 1 1 S 0.296436 2 F -0.303979 3 F -0.305204 4 O -0.600877 5 N -0.297394 6 N -0.468463 7 N -0.329066 8 N -0.522863 9 N -0.520675 10 C 0.233187 11 C -0.127935 12 C -0.087440 13 C 0.000151 14 C -0.348038 15 C 0.040882 16 C 0.315869 17 C -0.150897 18 C 0.236489 19 C -0.220978 20 C -0.178276 21 C 0.271930 22 C -0.380995 23 C 0.348699 24 C 0.064357 25 C 0.213220 26 C -0.154828 27 C -0.147955 28 C -0.112607 29 C -0.106971 30 C 0.039000 31 C 0.260584 32 H 0.148322 33 H 0.186346 34 H 0.174360 35 H 0.150831 36 H 0.133043 37 H 0.138167 38 H 0.359908 39 H 0.161852 40 H 0.180400 41 H 0.165996 42 H 0.200995 43 H 0.203197 44 H 0.175518 45 H 0.156972 46 H 0.164034 47 H 0.172896 48 H 0.171800 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296436 2 F -0.303979 3 F -0.305204 4 O -0.240968 5 N -0.297394 6 N -0.468463 7 N -0.329066 8 N -0.522863 9 N -0.520675 10 C 0.233187 11 C 0.020387 12 C 0.273267 13 C 0.000151 14 C 0.074003 15 C 0.040882 16 C 0.315869 17 C 0.010955 18 C 0.236489 19 C -0.040578 20 C -0.012281 21 C 0.472924 22 C -0.177799 23 C 0.348699 24 C 0.064357 25 C 0.388738 26 C 0.002144 27 C 0.016080 28 C 0.060288 29 C 0.064829 30 C 0.039000 31 C 0.260584 Electronic spatial extent (au): = 17393.6295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7997 Y= -3.1465 Z= 5.3018 Tot= 7.8132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8902 YY= -190.4503 ZZ= -165.6984 XY= -1.9931 XZ= 27.1518 YZ= -6.8680 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8772 YY= 12.5626 ZZ= 37.3146 XY= -1.9931 XZ= 27.1518 YZ= -6.8680 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -588.7428 YYY= 16.9219 ZZZ= -36.8393 XYY= 12.8535 XXY= -132.4658 XXZ= 229.5966 XZZ= -29.8246 YZZ= 13.9859 YYZ= -36.7954 XYZ= 22.7544 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25950.8280 YYYY= -2681.5048 ZZZZ= -1981.7902 XXXY= -333.4231 XXXZ= 1768.9420 YYYX= 488.6840 YYYZ= 20.8450 ZZZX= 94.5675 ZZZY= 110.2196 XXYY= -3855.2235 XXZZ= -3460.8577 YYZZ= -788.9690 XXYZ= 17.0970 YYXZ= 71.8540 ZZXY= 19.4870 N-N= 3.107655889871D+03 E-N=-1.041542719207D+04 KE= 1.782434480196D+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=n,n-diMethylformamide)\\gaussian input\\0 ,1\S,0.7579536138,-1.5505105897,2.6130729046\F,-3.555530668,-0.9245895 885,1.7403363215\F,-6.938706735,-0.9867866201,-1.4914274465\O,-0.78347 24626,0.3069959988,-1.2216845177\N,-2.2040122719,2.0046707714,0.784597 5484\N,1.5692601468,-1.0368622286,0.238642924\N,-1.9948435668,2.742655 5094,-0.3251709779\N,-3.8300039689,3.4662470555,0.764815954\N,8.696982 2718,0.7800750837,-1.7312854543\C,-1.5066926237,-0.1794161489,-0.11659 07701\C,-0.867537552,-1.5377538042,0.2910756638\C,-1.3879297691,0.8341 069788,1.0470778982\C,-2.9762637793,-0.3974896041,-0.4897956826\C,-0.7 835133596,-2.4910955534,-0.903620834\C,0.4987852203,-1.3493944537,0.89 964295\C,-3.9346424171,-0.7644946294,0.4530991736\C,-3.4202578303,-0.2 374119143,-1.8030507706\C,2.6691887689,-0.9325829234,1.0665897456\C,-5 .2700515253,-0.9686305253,0.1527916809\C,-4.7520020608,-0.4332202417,- 2.1581681504\C,-3.3068839153,2.4385405522,1.4129794227\C,2.4163241549, -1.1736229805,2.389621303\C,-5.6517838965,-0.7955621968,-1.1690272579\ C,3.973983606,-0.5741575669,0.4793841035\C,-2.9937071564,3.6080324923, -0.2925236851\C,5.1581512392,-0.6663477955,1.2230845171\C,4.0344031072 ,-0.1321094421,-0.8485305836\C,6.3754269443,-0.3169003826,0.6605290927 \C,5.2472281617,0.218347086,-1.4224711688\C,6.4210979345,0.1276196656, -0.6664822176\C,7.6817697968,0.4890132829,-1.2562046268\H,-1.519407430 5,-1.9693159758,1.0577855491\H,-0.3436310288,1.1443823093,1.1320538449 \H,-1.7190675004,0.4073641283,1.9936879392\H,-0.1252707031,-2.07326204 28,-1.6660485314\H,-1.7736010595,-2.6510307128,-1.3364809332\H,-0.3835 148383,-3.4553049224,-0.5829935344\H,-1.0266455134,1.2418189778,-1.341 6019081\H,-2.6950464227,0.0395908162,-2.5590989534\H,-5.9803026892,-1. 2492489472,0.9202508338\H,-5.0935469146,-0.3099694575,-3.1787002815\H, -3.6749679322,1.9854673755,2.323034378\H,3.0956348438,-1.1432961621,3. 2285806137\H,-3.1152413432,4.3648134256,-1.0541049401\H,5.1353996432,- 1.0247911651,2.2463859202\H,3.1175677596,-0.0649393049,-1.4220820628\H ,7.2896112275,-0.3914419719,1.2384391317\H,5.2909094941,0.562614343,-2 .4496361255\\Version=ES64L-G16RevA.03\HF=-1794.8824265\RMSD=1.969e-09\ RMSF=1.710e-06\Dipole=-1.8883344,-1.2379311,2.0858844\Quadrupole=-37.0 824852,9.3400211,27.7424641,-1.4818201,20.1867206,-5.1062068\PG=C01 [X (C22H17F2N5O1S1)]\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 12 hours 14 minutes 1.9 seconds. Elapsed time: 0 days 3 hours 3 minutes 44.4 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 14 17:04:28 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-995.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7579536138,-1.5505105897,2.6130729046 F,0,-3.555530668,-0.9245895885,1.7403363215 F,0,-6.938706735,-0.9867866201,-1.4914274465 O,0,-0.7834724626,0.3069959988,-1.2216845177 N,0,-2.2040122719,2.0046707714,0.7845975484 N,0,1.5692601468,-1.0368622286,0.238642924 N,0,-1.9948435668,2.7426555094,-0.3251709779 N,0,-3.8300039689,3.4662470555,0.764815954 N,0,8.6969822718,0.7800750837,-1.7312854543 C,0,-1.5066926237,-0.1794161489,-0.1165907701 C,0,-0.867537552,-1.5377538042,0.2910756638 C,0,-1.3879297691,0.8341069788,1.0470778982 C,0,-2.9762637793,-0.3974896041,-0.4897956826 C,0,-0.7835133596,-2.4910955534,-0.903620834 C,0,0.4987852203,-1.3493944537,0.89964295 C,0,-3.9346424171,-0.7644946294,0.4530991736 C,0,-3.4202578303,-0.2374119143,-1.8030507706 C,0,2.6691887689,-0.9325829234,1.0665897456 C,0,-5.2700515253,-0.9686305253,0.1527916809 C,0,-4.7520020608,-0.4332202417,-2.1581681504 C,0,-3.3068839153,2.4385405522,1.4129794227 C,0,2.4163241549,-1.1736229805,2.389621303 C,0,-5.6517838965,-0.7955621968,-1.1690272579 C,0,3.973983606,-0.5741575669,0.4793841035 C,0,-2.9937071564,3.6080324923,-0.2925236851 C,0,5.1581512392,-0.6663477955,1.2230845171 C,0,4.0344031072,-0.1321094421,-0.8485305836 C,0,6.3754269443,-0.3169003826,0.6605290927 C,0,5.2472281617,0.218347086,-1.4224711688 C,0,6.4210979345,0.1276196656,-0.6664822176 C,0,7.6817697968,0.4890132829,-1.2562046268 H,0,-1.5194074305,-1.9693159758,1.0577855491 H,0,-0.3436310288,1.1443823093,1.1320538449 H,0,-1.7190675004,0.4073641283,1.9936879392 H,0,-0.1252707031,-2.0732620428,-1.6660485314 H,0,-1.7736010595,-2.6510307128,-1.3364809332 H,0,-0.3835148383,-3.4553049224,-0.5829935344 H,0,-1.0266455134,1.2418189778,-1.3416019081 H,0,-2.6950464227,0.0395908162,-2.5590989534 H,0,-5.9803026892,-1.2492489472,0.9202508338 H,0,-5.0935469146,-0.3099694575,-3.1787002815 H,0,-3.6749679322,1.9854673755,2.323034378 H,0,3.0956348438,-1.1432961621,3.2285806137 H,0,-3.1152413432,4.3648134256,-1.0541049401 H,0,5.1353996432,-1.0247911651,2.2463859202 H,0,3.1175677596,-0.0649393049,-1.4220820628 H,0,7.2896112275,-0.3914419719,1.2384391317 H,0,5.2909094941,0.562614343,-2.4496361255 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7446 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7153 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3514 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3404 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4074 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9733 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3491 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4509 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3414 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2963 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3807 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.322 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3229 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3555 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.158 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5556 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) 1.5308 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5075 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.095 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0927 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3936 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3955 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0905 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0923 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.092 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3839 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3921 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0836 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3684 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.475 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3867 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0827 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) 1.4014 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4009 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0805 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3858 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0845 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3868 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0835 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4002 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0841 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.3992 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0842 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4379 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.4472 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.4744 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.1955 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.6269 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.6904 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.734 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7457 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6783 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2427 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.9412 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.541 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.0751 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4948 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.4885 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.2136 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 111.6591 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.442 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.0673 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.4932 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.8267 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.4349 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.8157 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.5857 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.5264 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.9195 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.5119 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.167 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.2103 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.6227 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 109.8873 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.5304 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.929 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 109.0359 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.8139 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.6069 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.9486 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 121.1125 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 124.9386 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 118.8632 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.382 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.753 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 121.89 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.2276 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.8805 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.7892 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.9695 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.2398 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0058 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.1605 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.8336 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4226 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.7332 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.8443 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.2961 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.5925 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 127.11 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.0793 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.8728 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0456 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4096 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.2847 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.3057 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.3472 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.4847 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 119.1681 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.6419 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.7395 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.6179 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.6798 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3156 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 119.0006 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.649 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 119.0016 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.3492 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.5664 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.4638 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9688 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.5857 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.5021 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.9121 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 120.3496 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 119.8053 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 119.8449 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.008 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0015 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3562 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.8163 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3508 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.1418 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -166.1712 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -47.061 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 74.5246 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 173.5464 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.8029 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -58.4343 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.5898 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.1544 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 112.6716 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -128.3043 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -9.7397 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.1361 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.276 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -172.9798 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 7.4323 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.2518 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.9283 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) -0.0305 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6158 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2326 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.4683 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.9169 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.5185 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4194 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8861 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.2245 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.1541 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.4179 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.6023 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -48.2238 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.2043 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.7495 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.8719 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.4439 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.9414 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -45.2582 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.2256 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -168.7309 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 72.0695 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -48.8979 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -47.6761 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -166.8757 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 72.1568 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.3339 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 5.7365 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.7326 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -112.197 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -53.6665 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 126.4039 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 63.3739 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -57.0131 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.8937 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -60.9098 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.7031 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.8226 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.2727 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.3403 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.5403 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 106.6799 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -73.5124 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -129.2942 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 50.5135 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -9.9107 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 169.897 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.4354 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.9334 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.6319 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1339 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.9359 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4392 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0025 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.4941 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.6769 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.2301 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.172 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.735 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0801 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.89 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.5686 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4015 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2957 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.1436 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.8458 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.4065 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -169.433 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 10.571 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 11.0339 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -168.9622 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9682 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.0806 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1254 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.8258 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9111 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0397 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1182 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.931 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.5353 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 1.2071 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.4608 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -178.7968 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.6331 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.2018 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.363 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.802 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.2536 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.8784 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.0137 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.6111 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0604 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.8412 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.8931 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0085 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0556 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.8763 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.5711 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.2496 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.1517 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9723 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9461 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.1255 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 0.757954 -1.550511 2.613073 2 9 0 -3.555531 -0.924590 1.740336 3 9 0 -6.938707 -0.986787 -1.491427 4 8 0 -0.783472 0.306996 -1.221685 5 7 0 -2.204012 2.004671 0.784598 6 7 0 1.569260 -1.036862 0.238643 7 7 0 -1.994844 2.742656 -0.325171 8 7 0 -3.830004 3.466247 0.764816 9 7 0 8.696982 0.780075 -1.731285 10 6 0 -1.506693 -0.179416 -0.116591 11 6 0 -0.867538 -1.537754 0.291076 12 6 0 -1.387930 0.834107 1.047078 13 6 0 -2.976264 -0.397490 -0.489796 14 6 0 -0.783513 -2.491096 -0.903621 15 6 0 0.498785 -1.349394 0.899643 16 6 0 -3.934642 -0.764495 0.453099 17 6 0 -3.420258 -0.237412 -1.803051 18 6 0 2.669189 -0.932583 1.066590 19 6 0 -5.270052 -0.968631 0.152792 20 6 0 -4.752002 -0.433220 -2.158168 21 6 0 -3.306884 2.438541 1.412979 22 6 0 2.416324 -1.173623 2.389621 23 6 0 -5.651784 -0.795562 -1.169027 24 6 0 3.973984 -0.574158 0.479384 25 6 0 -2.993707 3.608032 -0.292524 26 6 0 5.158151 -0.666348 1.223085 27 6 0 4.034403 -0.132109 -0.848531 28 6 0 6.375427 -0.316900 0.660529 29 6 0 5.247228 0.218347 -1.422471 30 6 0 6.421098 0.127620 -0.666482 31 6 0 7.681770 0.489013 -1.256205 32 1 0 -1.519407 -1.969316 1.057786 33 1 0 -0.343631 1.144382 1.132054 34 1 0 -1.719068 0.407364 1.993688 35 1 0 -0.125271 -2.073262 -1.666049 36 1 0 -1.773601 -2.651031 -1.336481 37 1 0 -0.383515 -3.455305 -0.582994 38 1 0 -1.026646 1.241819 -1.341602 39 1 0 -2.695046 0.039591 -2.559099 40 1 0 -5.980303 -1.249249 0.920251 41 1 0 -5.093547 -0.309969 -3.178700 42 1 0 -3.674968 1.985467 2.323034 43 1 0 3.095635 -1.143296 3.228581 44 1 0 -3.115241 4.364813 -1.054105 45 1 0 5.135400 -1.024791 2.246386 46 1 0 3.117568 -0.064939 -1.422082 47 1 0 7.289611 -0.391442 1.238439 48 1 0 5.290909 0.562614 -2.449636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445176 0.000000 3 F 8.740897 4.679107 0.000000 4 O 4.531191 4.239655 6.295518 0.000000 5 N 4.975528 3.364611 6.045365 2.987507 0.000000 6 N 2.561244 5.341458 8.682232 3.077964 4.877148 7 N 5.885783 4.488959 6.301641 2.864192 1.349059 8 N 7.045088 4.506265 5.880831 4.817510 2.186423 9 N 9.345226 12.848428 15.737030 9.505920 11.254376 10 C 3.802576 2.863774 5.661166 1.407436 2.463459 11 C 2.834441 3.114745 6.351376 2.387177 3.818180 12 C 3.569812 2.876128 6.369520 2.406345 1.450898 13 C 4.990153 2.363657 4.129345 2.416670 2.826805 14 C 3.953221 4.138663 6.363558 2.816111 5.007975 15 C 1.744551 4.162295 7.820805 2.981249 4.309072 16 C 5.225300 1.351420 3.585387 3.725972 3.282263 17 C 6.219632 3.611939 3.610838 2.754452 3.633471 18 C 2.535008 6.261081 9.942738 4.323612 5.696935 19 C 6.536697 2.337054 2.342690 4.862695 4.317441 20 C 7.373784 4.107472 2.352160 4.144170 4.592977 21 C 5.820280 3.388161 5.775689 4.225227 1.341429 22 C 1.715275 6.012207 10.129859 5.047025 5.833109 23 C 7.480572 3.588220 1.340403 4.991880 4.852328 24 C 3.981048 7.642407 11.096899 5.128689 6.701578 25 C 7.009138 4.999283 6.173553 4.079868 2.086762 26 C 4.698463 8.732840 12.401824 6.498245 7.843983 27 C 4.972895 8.058372 11.025104 4.852214 6.793435 28 C 6.073733 10.007956 13.503548 7.428446 8.888862 29 C 6.290315 9.423281 12.245575 6.034693 7.973900 30 C 6.755946 10.316639 13.431560 7.228157 8.945473 31 C 8.189640 11.715565 14.696654 8.467269 10.207388 32 H 2.789389 2.388122 6.068991 3.304418 4.041768 33 H 3.266398 3.868714 7.410773 2.536683 2.078904 34 H 3.217537 2.282736 6.429177 3.350229 2.061179 35 H 4.400481 4.968862 6.901727 2.509246 5.191952 36 H 4.818598 3.952553 5.428815 3.121451 5.134178 37 H 3.891790 4.675903 7.063241 3.837030 5.915729 38 H 5.159588 4.537282 6.319937 0.973349 2.547324 39 H 6.418956 4.489457 4.494666 2.348254 3.909343 40 H 6.954172 2.580206 2.608374 5.832395 4.986659 41 H 8.326082 5.190392 2.590287 4.773604 5.423532 42 H 5.677857 2.970225 5.834073 4.872683 2.128583 43 H 2.451413 6.819143 11.090130 6.079118 6.630913 44 H 7.964979 5.998378 6.591643 4.683066 3.127529 45 H 4.424124 8.706227 12.639491 6.988148 8.073502 46 H 4.904812 7.434388 10.098677 3.923851 6.121432 47 H 6.774630 10.869832 14.500057 8.468453 9.801848 48 H 7.116460 9.900866 12.364559 6.202525 8.289369 6 7 8 9 10 6 N 0.000000 7 N 5.225464 0.000000 8 N 7.050312 2.253768 0.000000 9 N 7.614874 10.961023 13.052641 0.000000 10 C 3.212925 2.969899 4.411974 10.375107 0.000000 11 C 2.488298 4.469058 5.834438 10.047005 1.555568 12 C 3.591527 2.427750 3.601605 10.460768 1.547727 13 C 4.647710 3.294055 4.151070 11.797993 1.531822 14 C 2.992508 5.403154 6.895993 10.063070 2.546815 15 C 1.296346 4.946031 6.476650 8.869434 2.534467 16 C 5.514809 4.082723 4.243500 12.911823 2.561602 17 C 5.450039 3.618941 4.525364 12.160096 2.551322 18 C 1.380657 6.098981 7.853679 6.862623 4.405129 19 C 6.840191 4.972834 4.702813 14.201611 3.854646 20 C 6.787300 4.587809 4.959815 13.510348 3.842459 21 C 6.101989 2.198887 1.322857 12.519174 3.526184 22 C 2.315800 6.493515 7.948899 7.761796 4.760211 23 C 7.360926 5.157935 5.022116 14.445963 4.320768 24 C 2.460640 6.875715 8.792529 5.387738 5.527099 25 C 6.532829 1.321995 1.355530 12.113612 4.072706 26 C 3.739859 8.073644 9.903297 4.831539 6.815569 27 C 2.842086 6.700000 8.797724 4.832285 5.589429 28 C 4.878071 8.966265 10.884572 3.509095 7.921529 29 C 4.226381 7.747503 9.885809 3.508804 6.890500 30 C 5.071055 8.819466 10.875667 2.595988 7.952768 31 C 6.475001 9.979107 12.061069 1.158048 9.282961 32 H 3.328713 4.933689 5.913547 10.941329 2.140809 33 H 3.035649 2.721118 4.204844 9.490212 2.159692 34 H 3.997383 3.302536 3.914453 11.068353 2.200611 35 H 2.751983 5.337257 7.093681 9.272429 2.809946 36 H 4.032527 5.492135 6.787144 11.025492 2.769161 37 H 3.215164 6.409178 7.848743 10.085259 3.494354 38 H 3.798459 2.055006 4.152577 9.742382 1.936752 39 H 5.212525 3.575930 4.906986 11.446043 2.725068 40 H 7.583244 5.776700 5.184964 15.052292 4.715164 41 H 7.523271 5.202222 5.604255 13.909058 4.717953 42 H 6.401648 3.226320 2.155177 13.075000 3.916620 43 H 3.358701 7.324121 8.676549 7.724942 5.770672 44 H 7.265938 2.101912 2.150995 12.362748 4.910844 45 H 4.092497 8.464451 10.136219 5.635981 7.100402 46 H 2.469797 5.934859 8.094477 5.651506 4.806370 47 H 5.842823 9.923132 11.779301 3.488898 8.902585 48 H 4.861671 7.896083 10.097269 3.487786 7.225033 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521247 2.530141 0.000000 14 C 1.530758 3.902245 3.059835 0.000000 15 C 1.507538 2.889482 3.861687 2.489886 0.000000 16 C 3.167225 3.064977 1.393640 3.840762 4.494084 17 C 3.548610 3.660839 1.395491 3.583362 4.888758 18 C 3.670979 4.425131 5.880459 4.269876 2.216361 19 C 4.441301 4.372697 2.449609 4.854166 5.829429 20 C 4.723119 4.816296 2.436799 4.643021 6.144945 21 C 4.797916 2.527939 3.431170 6.002945 5.393986 22 C 3.914107 4.506190 6.162259 4.777043 2.434725 23 C 5.056853 5.074189 2.788947 5.161912 6.512728 24 C 4.940071 5.572755 7.019719 5.312356 3.585333 25 C 5.598241 3.473862 4.010415 6.515962 6.180198 26 C 6.159295 6.718149 8.317148 6.569319 4.720260 27 C 5.225281 5.824826 7.024854 5.364715 4.127770 28 C 7.354421 7.857732 9.422519 7.643567 5.971443 29 C 6.588664 7.106557 8.299094 6.631752 5.513414 30 C 7.537546 8.025978 9.413680 7.669441 6.301437 31 C 8.921464 9.363955 10.722264 8.981447 7.721573 32 H 1.095000 2.806525 2.643497 2.158914 2.117171 33 H 2.859297 1.092727 3.455216 4.189769 2.642461 34 H 2.721668 1.089877 2.897589 4.203657 3.033481 35 H 2.160570 4.172308 3.509978 1.090488 2.737919 36 H 2.170087 4.239844 2.691045 1.092346 3.443580 37 H 2.162239 4.697344 4.010146 1.092017 2.722411 38 H 3.227534 2.450010 2.685874 3.766376 3.750267 39 H 3.735144 3.917183 2.133574 3.577561 4.908435 40 H 5.159405 5.044437 3.426073 5.645822 6.479895 41 H 5.604102 5.735653 3.423559 5.339446 6.999105 42 H 4.942025 2.860811 3.752157 6.229882 5.528794 43 H 4.948865 5.363901 7.158946 5.825757 3.494289 44 H 6.457707 4.456957 4.797634 7.243141 7.037790 45 H 6.334163 6.888227 8.583664 6.863390 4.839140 46 H 4.580956 5.215797 6.173697 4.623145 3.728036 47 H 8.291598 8.765746 10.410332 8.612335 6.866424 48 H 7.060419 7.543713 8.550376 6.972368 6.151252 16 17 18 19 20 16 C 0.000000 17 C 2.373314 0.000000 18 C 6.634396 6.767530 0.000000 19 C 1.383898 2.789577 7.991737 0.000000 20 C 2.756182 1.392118 8.106941 2.428080 0.000000 21 C 3.402188 4.185263 6.870073 4.129275 4.805046 22 C 6.652239 7.247115 1.368376 8.007859 8.521472 23 C 2.362379 2.386048 8.617154 1.386679 1.385388 24 C 7.910960 7.745819 1.475049 9.258210 9.116983 25 C 4.534347 4.153442 7.384631 5.130877 4.785808 26 C 9.125865 9.106623 2.508048 10.487341 10.473698 27 C 8.099373 7.516260 2.484402 9.395493 8.888573 28 C 10.321865 10.101039 3.778909 11.674747 11.479471 29 C 9.422871 8.687800 3.763821 10.700633 10.047407 30 C 10.454219 9.913492 4.266660 11.770979 11.286179 31 C 11.808219 11.139199 5.704584 13.109526 12.500509 32 H 2.765972 3.846701 4.315001 3.985940 4.811613 33 H 4.123124 4.470998 3.659939 5.449165 5.722598 34 H 2.942013 4.210108 4.681000 4.229864 5.209912 35 H 4.551370 3.774395 4.071543 5.567509 4.933413 36 H 3.381082 2.958838 5.335372 4.156148 3.803252 37 H 4.574326 4.589682 4.290018 5.532013 5.540564 38 H 3.962662 2.851392 4.917988 5.012564 4.165431 39 H 3.355069 1.083638 6.547195 3.873179 2.148339 40 H 2.153588 3.872211 8.656523 1.082680 3.413398 41 H 3.839221 2.167388 8.869622 3.400563 1.083203 42 H 3.335623 4.693682 7.095209 3.997617 5.204923 43 H 7.567799 8.282198 2.213698 8.914914 9.544982 44 H 5.408593 4.672733 8.125231 5.877536 5.188359 45 H 9.249286 9.498272 2.735437 10.614128 10.840238 46 H 7.330713 6.551187 2.673450 8.581902 7.912495 47 H 11.257877 11.134437 4.655177 12.619703 12.511560 48 H 9.762064 8.771690 4.633884 10.984136 10.096371 21 22 23 24 25 21 C 0.000000 22 C 6.837885 0.000000 23 C 4.756547 8.826170 0.000000 24 C 7.934670 2.536665 9.768402 0.000000 25 C 2.091538 7.702374 5.217785 8.163043 0.000000 26 C 9.018493 3.022541 11.072199 1.401372 9.328461 27 C 8.100442 3.766770 9.714170 1.400862 7.980736 28 C 10.094839 4.404342 12.174982 2.421967 10.202651 29 C 9.281265 4.948095 10.949005 2.422038 8.982191 30 C 10.212646 5.203000 12.118552 2.791750 10.044485 31 C 11.475004 6.616746 13.395573 4.229690 11.163457 32 H 4.769742 4.230472 4.838691 5.697224 5.924838 33 H 3.245710 3.817326 6.102036 4.692670 3.888688 34 H 2.642737 4.444969 5.188069 5.972213 4.134700 35 H 6.321348 4.870063 5.694023 4.863546 6.510884 36 H 5.984499 5.798452 4.302454 6.375382 6.461763 37 H 6.875130 4.677778 5.930626 5.330802 7.535795 38 H 3.770855 5.622315 5.056937 5.623171 3.250979 39 H 4.680461 7.217190 3.372251 7.354252 4.237964 40 H 4.581456 8.524559 2.163062 9.986888 5.829559 41 H 5.641808 9.388837 2.141545 9.781180 5.300008 42 H 1.081185 6.862079 4.882256 8.273886 3.152456 43 H 7.557659 1.079924 9.796796 2.941683 8.488427 44 H 3.135883 8.551710 5.751237 8.775086 1.080506 45 H 9.163045 2.726910 11.317284 2.162002 9.694921 46 H 7.455103 4.031129 8.803373 2.146701 7.219024 47 H 10.969274 5.068131 13.169621 3.406308 11.139402 48 H 9.610460 5.890346 11.100772 3.406714 9.086395 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790983 1.386785 2.428624 0.000000 30 C 2.407464 2.407678 1.400230 1.399186 0.000000 31 C 3.721610 3.722267 2.455585 2.455178 1.437940 32 H 6.805501 6.152575 8.075686 7.531593 8.391774 33 H 5.792809 4.971854 6.892273 6.216176 7.073196 34 H 7.003058 6.439850 8.235455 7.761130 8.568375 35 H 6.183934 4.662542 7.124383 5.845900 6.978392 36 H 7.651113 6.349486 8.708781 7.585036 8.678876 37 H 6.461444 5.534631 7.555079 6.775375 7.690713 38 H 6.962071 5.267353 7.824884 6.357321 7.560827 39 H 8.745054 6.945575 9.631541 8.025185 9.310952 40 H 11.157806 10.230881 12.393578 11.562856 12.578085 41 H 11.162438 9.422356 12.094507 10.502147 11.793633 42 H 9.287950 8.601009 10.443910 9.836519 10.692023 43 H 2.916071 4.304256 4.246746 5.302425 5.276878 44 H 9.947221 8.448786 10.720597 9.341294 10.442501 45 H 1.084502 3.404054 2.133944 3.875359 3.386129 46 H 3.394493 1.083541 3.874842 2.148419 3.394307 47 H 2.149170 3.875445 1.084098 3.409342 2.156958 48 H 3.875158 2.150579 3.409230 1.084203 2.155501 31 32 33 34 35 31 C 0.000000 32 H 9.801000 0.000000 33 H 8.398830 3.329126 0.000000 34 H 9.947070 2.562106 1.782536 0.000000 35 H 8.226974 3.061649 4.269695 4.699720 0.000000 36 H 9.963451 2.502371 4.748014 4.521811 1.777477 37 H 9.003315 2.488086 4.909185 4.831480 1.774751 38 H 8.741310 4.038720 2.568068 3.507124 3.450725 39 H 10.467943 4.301126 4.513793 4.670724 3.444624 40 H 13.943125 4.520730 6.127512 4.696250 6.453630 41 H 12.943843 5.785820 6.577191 6.217337 5.484623 42 H 12.001076 4.678419 3.636436 2.534645 6.707191 43 H 6.618940 5.166554 4.632218 5.206810 5.932661 44 H 11.473366 6.864981 4.778315 5.186497 7.124831 45 H 4.587346 6.825786 5.997235 7.007043 6.639359 46 H 4.600687 5.592668 4.468329 5.940000 3.822157 47 H 2.674367 8.951041 7.786942 9.075505 8.139106 48 H 2.673183 8.068029 6.701866 8.301025 6.074279 36 37 38 39 40 36 H 0.000000 37 H 1.773962 0.000000 38 H 3.963868 4.801258 0.000000 39 H 3.095691 4.632760 2.389814 0.000000 40 H 4.975356 6.200844 5.988332 4.955794 0.000000 41 H 4.460536 6.230187 4.724687 2.501780 4.297672 42 H 6.205188 6.991471 4.582159 5.346205 4.212572 43 H 6.842697 5.654906 6.600647 8.272149 9.365482 44 H 7.148553 8.296899 3.768021 4.598817 6.604873 45 H 7.950842 6.661171 7.482111 9.248864 11.196779 46 H 5.533419 4.945324 4.346101 5.923700 9.468915 47 H 9.689054 8.460599 8.859135 10.691140 13.301417 48 H 7.840532 7.199106 6.449850 8.003813 11.902908 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.431221 7.513337 0.000000 44 H 5.502835 4.168891 9.341073 0.000000 45 H 11.600598 9.310752 2.267022 10.392986 0.000000 46 H 8.400485 8.023005 4.774097 7.655457 4.295418 47 H 13.147637 11.271559 4.702700 11.667848 2.461243 48 H 10.446524 10.256210 6.322302 9.331002 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484573 4.301968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617379 0.0598207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6558898705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-995.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3391. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2044 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3391. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3373 2499. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88242651 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13883703D+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= 37.2190, EpsInf= 2.0463) 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= 37.2190, EpsInf= 2.0463) 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 7.03D+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= 2.97D+01 8.86D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 5.97D-01 1.44D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.15D-03 9.11D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 2.78D-05 7.57D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.24D-07 3.13D-05. 104 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.92D-10 1.35D-06. 14 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.18D-12 9.15D-08. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 4.11D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 985 with 147 vectors. Isotropic polarizability for W= 0.000000 356.64 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 -- -89.96723 -25.28573 -25.27385 -19.64733 -14.86417 Alpha occ. eigenvalues -- -14.80380 -14.77399 -14.77274 -14.76425 -10.65440 Alpha occ. eigenvalues -- -10.65013 -10.63699 -10.62769 -10.62717 -10.60810 Alpha occ. eigenvalues -- -10.60691 -10.60136 -10.60009 -10.59965 -10.59075 Alpha occ. eigenvalues -- -10.58499 -10.57957 -10.57865 -10.57781 -10.57398 Alpha occ. eigenvalues -- -10.57208 -10.57062 -10.56994 -10.56659 -10.56408 Alpha occ. eigenvalues -- -10.54069 -8.31347 -6.23316 -6.23094 -6.22914 Alpha occ. eigenvalues -- -1.38240 -1.37426 -1.21471 -1.16289 -1.08833 Alpha occ. eigenvalues -- -1.02498 -1.02426 -0.98726 -0.98511 -0.95987 Alpha occ. eigenvalues -- -0.92915 -0.90469 -0.89849 -0.87121 -0.86485 Alpha occ. eigenvalues -- -0.86388 -0.84260 -0.82210 -0.76508 -0.74388 Alpha occ. eigenvalues -- -0.72964 -0.72604 -0.72405 -0.71322 -0.69179 Alpha occ. eigenvalues -- -0.68484 -0.66916 -0.65425 -0.63882 -0.62884 Alpha occ. eigenvalues -- -0.62322 -0.61650 -0.60573 -0.59496 -0.57999 Alpha occ. eigenvalues -- -0.57568 -0.57125 -0.56570 -0.55476 -0.54620 Alpha occ. eigenvalues -- -0.53972 -0.53694 -0.52760 -0.52253 -0.51241 Alpha occ. eigenvalues -- -0.50985 -0.50716 -0.50358 -0.50069 -0.49328 Alpha occ. eigenvalues -- -0.48399 -0.47533 -0.47135 -0.46831 -0.46086 Alpha occ. eigenvalues -- -0.44853 -0.44842 -0.43879 -0.43384 -0.43086 Alpha occ. eigenvalues -- -0.42888 -0.42765 -0.42191 -0.41977 -0.41213 Alpha occ. eigenvalues -- -0.40225 -0.39660 -0.37308 -0.36494 -0.35687 Alpha occ. eigenvalues -- -0.35356 -0.34247 -0.34064 -0.33277 -0.32580 Alpha occ. eigenvalues -- -0.31879 -0.30441 -0.27897 Alpha virt. eigenvalues -- -0.03325 0.00473 0.01572 0.01933 0.02836 Alpha virt. eigenvalues -- 0.03981 0.05027 0.07791 0.07970 0.08789 Alpha virt. eigenvalues -- 0.12273 0.12773 0.13560 0.14445 0.15077 Alpha virt. eigenvalues -- 0.15831 0.16248 0.17113 0.17737 0.18463 Alpha virt. eigenvalues -- 0.18766 0.19128 0.19256 0.19776 0.20487 Alpha virt. eigenvalues -- 0.21083 0.21203 0.21470 0.22374 0.22898 Alpha virt. eigenvalues -- 0.23000 0.23609 0.24459 0.24693 0.25078 Alpha virt. eigenvalues -- 0.25611 0.26038 0.26510 0.27352 0.28802 Alpha virt. eigenvalues -- 0.29332 0.29570 0.29962 0.30971 0.31444 Alpha virt. eigenvalues -- 0.32893 0.33590 0.33898 0.34571 0.36281 Alpha virt. eigenvalues -- 0.36849 0.37152 0.38279 0.39413 0.40925 Alpha virt. eigenvalues -- 0.41690 0.42092 0.42938 0.44286 0.44684 Alpha virt. eigenvalues -- 0.47639 0.47869 0.48612 0.49691 0.52539 Alpha virt. eigenvalues -- 0.52920 0.54034 0.54170 0.54966 0.55868 Alpha virt. eigenvalues -- 0.56007 0.56237 0.56715 0.57233 0.58000 Alpha virt. eigenvalues -- 0.58333 0.58926 0.59157 0.59383 0.60407 Alpha virt. eigenvalues -- 0.60574 0.61513 0.61927 0.62505 0.62634 Alpha virt. eigenvalues -- 0.62900 0.63180 0.63740 0.63945 0.64455 Alpha virt. eigenvalues -- 0.65559 0.65680 0.66363 0.66534 0.67556 Alpha virt. eigenvalues -- 0.67875 0.69354 0.69789 0.69815 0.70246 Alpha virt. eigenvalues -- 0.70535 0.70843 0.71223 0.71526 0.72509 Alpha virt. eigenvalues -- 0.73267 0.74631 0.75292 0.76521 0.77066 Alpha virt. eigenvalues -- 0.77362 0.78247 0.78934 0.79569 0.80643 Alpha virt. eigenvalues -- 0.81141 0.82073 0.82764 0.83022 0.83312 Alpha virt. eigenvalues -- 0.83565 0.84160 0.84413 0.85103 0.85572 Alpha virt. eigenvalues -- 0.86470 0.87144 0.87445 0.87880 0.88268 Alpha virt. eigenvalues -- 0.88813 0.89092 0.89164 0.90233 0.90784 Alpha virt. eigenvalues -- 0.91299 0.91425 0.92382 0.92500 0.92827 Alpha virt. eigenvalues -- 0.93540 0.93968 0.94859 0.95112 0.95585 Alpha virt. eigenvalues -- 0.96550 0.97806 0.98018 0.99159 0.99821 Alpha virt. eigenvalues -- 1.00086 1.00909 1.02026 1.02483 1.03338 Alpha virt. eigenvalues -- 1.03911 1.04238 1.04956 1.05923 1.06913 Alpha virt. eigenvalues -- 1.08011 1.08667 1.09112 1.10889 1.12716 Alpha virt. eigenvalues -- 1.14086 1.15418 1.16476 1.17251 1.18465 Alpha virt. eigenvalues -- 1.19123 1.19901 1.20851 1.21121 1.21600 Alpha virt. eigenvalues -- 1.23051 1.23899 1.25436 1.27163 1.27353 Alpha virt. eigenvalues -- 1.27934 1.28718 1.29160 1.29980 1.31565 Alpha virt. eigenvalues -- 1.32075 1.32695 1.34374 1.35376 1.36697 Alpha virt. eigenvalues -- 1.37102 1.37829 1.38922 1.39616 1.41037 Alpha virt. eigenvalues -- 1.41645 1.42121 1.42387 1.43024 1.43362 Alpha virt. eigenvalues -- 1.43634 1.43753 1.44263 1.45132 1.45817 Alpha virt. eigenvalues -- 1.47715 1.48246 1.48815 1.49288 1.49322 Alpha virt. eigenvalues -- 1.50386 1.51574 1.52490 1.53848 1.54573 Alpha virt. eigenvalues -- 1.55784 1.56491 1.57193 1.57778 1.58524 Alpha virt. eigenvalues -- 1.61178 1.63421 1.65597 1.65952 1.67037 Alpha virt. eigenvalues -- 1.68167 1.70471 1.71472 1.72255 1.74241 Alpha virt. eigenvalues -- 1.76165 1.77027 1.78795 1.78854 1.79659 Alpha virt. eigenvalues -- 1.80701 1.80890 1.81881 1.82355 1.83872 Alpha virt. eigenvalues -- 1.84374 1.84840 1.85414 1.85791 1.86316 Alpha virt. eigenvalues -- 1.87406 1.87701 1.89098 1.89836 1.90353 Alpha virt. eigenvalues -- 1.91047 1.91496 1.92935 1.94507 1.95879 Alpha virt. eigenvalues -- 1.96052 1.96816 1.96931 1.97392 1.97606 Alpha virt. eigenvalues -- 1.98101 1.98404 1.99861 2.00200 2.00945 Alpha virt. eigenvalues -- 2.01159 2.01431 2.02762 2.03299 2.04318 Alpha virt. eigenvalues -- 2.05012 2.05268 2.05875 2.07895 2.09082 Alpha virt. eigenvalues -- 2.09170 2.09820 2.10372 2.10801 2.11844 Alpha virt. eigenvalues -- 2.12872 2.13542 2.14217 2.14537 2.15946 Alpha virt. eigenvalues -- 2.16465 2.16848 2.18832 2.19652 2.20155 Alpha virt. eigenvalues -- 2.21923 2.22320 2.24568 2.25088 2.26282 Alpha virt. eigenvalues -- 2.27095 2.28010 2.28344 2.28977 2.29504 Alpha virt. eigenvalues -- 2.30458 2.30646 2.31176 2.32121 2.32222 Alpha virt. eigenvalues -- 2.33229 2.34486 2.34552 2.36168 2.36482 Alpha virt. eigenvalues -- 2.38389 2.38534 2.38780 2.40380 2.41026 Alpha virt. eigenvalues -- 2.41983 2.42401 2.42965 2.43758 2.44218 Alpha virt. eigenvalues -- 2.44785 2.46622 2.47558 2.48135 2.49192 Alpha virt. eigenvalues -- 2.50270 2.51115 2.51769 2.52023 2.53069 Alpha virt. eigenvalues -- 2.53530 2.55245 2.55775 2.55983 2.57667 Alpha virt. eigenvalues -- 2.58680 2.59484 2.60020 2.60483 2.60701 Alpha virt. eigenvalues -- 2.61016 2.61384 2.62256 2.63569 2.64310 Alpha virt. eigenvalues -- 2.64690 2.66357 2.66775 2.67467 2.68052 Alpha virt. eigenvalues -- 2.68622 2.70225 2.70895 2.71211 2.71480 Alpha virt. eigenvalues -- 2.73849 2.74813 2.76544 2.77227 2.78146 Alpha virt. eigenvalues -- 2.78384 2.79589 2.81183 2.81803 2.84116 Alpha virt. eigenvalues -- 2.84811 2.85716 2.85855 2.87686 2.89661 Alpha virt. eigenvalues -- 2.90676 2.92361 2.92549 2.94260 2.96129 Alpha virt. eigenvalues -- 2.98295 2.98972 3.02667 3.05580 3.05969 Alpha virt. eigenvalues -- 3.06145 3.08487 3.10885 3.11403 3.13173 Alpha virt. eigenvalues -- 3.16368 3.18131 3.19659 3.20107 3.20167 Alpha virt. eigenvalues -- 3.22257 3.24182 3.26288 3.29783 3.30587 Alpha virt. eigenvalues -- 3.35442 3.35842 3.37535 3.39256 3.45295 Alpha virt. eigenvalues -- 3.45560 3.46398 3.47110 3.49825 3.51037 Alpha virt. eigenvalues -- 3.51851 3.55629 3.57582 3.77550 3.82049 Alpha virt. eigenvalues -- 3.82733 4.01163 4.04310 4.06812 4.09876 Alpha virt. eigenvalues -- 4.10310 4.11812 4.15093 4.16700 4.17033 Alpha virt. eigenvalues -- 4.18603 4.20015 4.24925 4.29416 4.33543 Alpha virt. eigenvalues -- 4.37939 4.38378 4.43025 4.43673 4.45118 Alpha virt. eigenvalues -- 4.45756 4.50075 4.53338 4.61756 4.64813 Alpha virt. eigenvalues -- 4.65346 4.77177 4.88048 4.91530 5.32251 Alpha virt. eigenvalues -- 5.76661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.318357 -0.000096 -0.000000 0.000092 0.000113 -0.089879 2 F -0.000096 9.115378 -0.000001 0.000016 -0.001449 -0.000001 3 F -0.000000 -0.000001 9.098638 0.000000 -0.000000 -0.000000 4 O 0.000092 0.000016 0.000000 8.252852 -0.004316 0.002715 5 N 0.000113 -0.001449 -0.000000 -0.004316 6.794523 0.000009 6 N -0.089879 -0.000001 -0.000000 0.002715 0.000009 6.900210 7 N -0.000002 -0.000006 -0.000000 -0.013044 0.261424 0.000002 8 N 0.000000 0.000023 -0.000000 -0.000009 -0.084234 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003973 0.001383 0.000000 0.226239 -0.043785 -0.003566 11 C -0.061572 -0.005765 -0.000000 -0.066427 0.003816 -0.064437 12 C 0.003836 -0.001192 -0.000000 -0.049607 0.232243 -0.002909 13 C -0.000240 -0.061446 0.000034 -0.061152 -0.016058 -0.000000 14 C 0.003363 0.000087 -0.000000 -0.002947 -0.000093 -0.006049 15 C 0.318758 0.000007 0.000000 -0.002553 0.000451 0.456084 16 C -0.000057 0.270282 0.003198 0.003057 0.000459 -0.000000 17 C 0.000004 0.002847 0.003132 -0.006721 0.000379 0.000003 18 C -0.083442 0.000000 0.000000 0.000314 -0.000005 0.437342 19 C -0.000001 -0.039583 -0.039203 -0.000048 0.000031 0.000000 20 C -0.000000 -0.000008 -0.042278 0.000923 0.000016 0.000000 21 C -0.000002 0.000691 0.000000 -0.000171 0.385375 -0.000000 22 C 0.323326 0.000000 0.000000 -0.000013 -0.000001 -0.117979 23 C -0.000000 0.002392 0.284633 -0.000016 0.000022 0.000000 24 C 0.003938 0.000000 -0.000000 0.000020 -0.000000 -0.070507 25 C 0.000000 -0.000001 0.000000 0.000165 -0.118602 -0.000000 26 C 0.000243 0.000000 0.000000 0.000000 0.000000 0.004792 27 C 0.000109 -0.000000 0.000000 -0.000082 0.000000 -0.008483 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000733 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 -0.001133 0.010899 0.000000 0.003132 0.000017 0.003726 33 H -0.002116 0.000192 0.000000 -0.000395 -0.036887 0.001398 34 H 0.001818 0.008589 0.000000 0.003486 -0.032804 0.000176 35 H 0.000202 -0.000002 -0.000000 0.006690 -0.000002 0.007177 36 H -0.000159 0.000007 0.000000 -0.000355 -0.000001 0.000277 37 H 0.000837 -0.000000 0.000000 0.000198 0.000001 -0.000316 38 H 0.000005 0.000002 0.000000 0.292218 -0.006131 -0.000003 39 H -0.000000 -0.000019 -0.000021 0.016259 0.000042 -0.000000 40 H 0.000000 -0.000733 -0.001773 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001154 0.000003 -0.000001 0.000000 42 H -0.000000 0.001487 -0.000000 -0.000000 -0.042041 -0.000000 43 H -0.028882 0.000000 -0.000000 -0.000000 0.000000 0.003837 44 H 0.000000 -0.000000 0.000000 0.000003 0.004884 -0.000000 45 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000014 46 H 0.000097 -0.000000 -0.000000 0.000349 -0.000000 0.014225 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 -0.003973 -0.061572 0.003836 2 F -0.000006 0.000023 0.000000 0.001383 -0.005765 -0.001192 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013044 -0.000009 -0.000000 0.226239 -0.066427 -0.049607 5 N 0.261424 -0.084234 0.000000 -0.043785 0.003816 0.232243 6 N 0.000002 0.000000 -0.000000 -0.003566 -0.064437 -0.002909 7 N 6.846501 -0.069445 -0.000000 -0.000360 0.000071 -0.057914 8 N -0.069445 6.771845 0.000000 -0.000121 0.000000 0.005409 9 N -0.000000 0.000000 6.719880 -0.000000 0.000000 0.000000 10 C -0.000360 -0.000121 -0.000000 4.935162 0.354997 0.339306 11 C 0.000071 0.000000 0.000000 0.354997 5.122455 -0.054791 12 C -0.057914 0.005409 0.000000 0.339306 -0.054791 5.028584 13 C -0.001192 -0.000786 -0.000000 0.284983 -0.069133 -0.072406 14 C -0.000001 0.000000 -0.000000 -0.045614 0.357866 0.005485 15 C -0.000017 -0.000000 0.000000 -0.044445 0.319547 -0.008454 16 C 0.000080 -0.000306 0.000000 -0.047617 0.001207 -0.005077 17 C 0.000829 -0.000139 -0.000000 -0.041911 -0.004004 0.004124 18 C 0.000000 -0.000000 -0.000000 0.000308 0.004700 -0.000140 19 C -0.000002 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-0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000088 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.462176 -0.000000 0.001521 -0.000008 -0.000000 0.000000 44 H -0.000000 0.494206 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001521 -0.000000 0.533754 -0.000123 -0.003966 0.000015 46 H -0.000008 -0.000000 -0.000123 0.522801 0.000014 -0.004034 47 H -0.000000 -0.000000 -0.003966 0.000014 0.514543 -0.000122 48 H 0.000000 0.000000 0.000015 -0.004034 -0.000122 0.516245 Mulliken charges: 1 1 S 0.296436 2 F -0.303979 3 F -0.305204 4 O -0.600877 5 N -0.297394 6 N -0.468463 7 N -0.329065 8 N -0.522863 9 N -0.520675 10 C 0.233187 11 C -0.127935 12 C -0.087440 13 C 0.000152 14 C -0.348038 15 C 0.040882 16 C 0.315869 17 C -0.150897 18 C 0.236488 19 C -0.220978 20 C -0.178277 21 C 0.271930 22 C -0.380995 23 C 0.348698 24 C 0.064357 25 C 0.213219 26 C -0.154828 27 C -0.147955 28 C -0.112608 29 C -0.106971 30 C 0.039000 31 C 0.260583 32 H 0.148322 33 H 0.186346 34 H 0.174360 35 H 0.150831 36 H 0.133043 37 H 0.138167 38 H 0.359908 39 H 0.161852 40 H 0.180400 41 H 0.165996 42 H 0.200995 43 H 0.203197 44 H 0.175518 45 H 0.156972 46 H 0.164034 47 H 0.172896 48 H 0.171800 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296436 2 F -0.303979 3 F -0.305204 4 O -0.240968 5 N -0.297394 6 N -0.468463 7 N -0.329065 8 N -0.522863 9 N -0.520675 10 C 0.233187 11 C 0.020387 12 C 0.273266 13 C 0.000152 14 C 0.074003 15 C 0.040882 16 C 0.315869 17 C 0.010955 18 C 0.236488 19 C -0.040578 20 C -0.012281 21 C 0.472925 22 C -0.177799 23 C 0.348698 24 C 0.064357 25 C 0.388738 26 C 0.002144 27 C 0.016079 28 C 0.060288 29 C 0.064829 30 C 0.039000 31 C 0.260583 APT charges: 1 1 S -0.207422 2 F -0.671983 3 F -0.714164 4 O -0.896046 5 N -0.389876 6 N -0.718126 7 N -0.433278 8 N -0.654051 9 N -0.596362 10 C 0.685320 11 C 0.070217 12 C 0.325490 13 C -0.259296 14 C 0.008306 15 C 0.526359 16 C 0.732409 17 C 0.052152 18 C 0.107816 19 C -0.271303 20 C -0.216913 21 C 0.425500 22 C -0.048183 23 C 0.842252 24 C 0.380144 25 C 0.343359 26 C -0.221316 27 C -0.245262 28 C 0.063786 29 C 0.090357 30 C -0.141541 31 C 0.486531 32 H 0.001009 33 H -0.004448 34 H 0.060862 35 H 0.037568 36 H -0.006797 37 H -0.012603 38 H 0.483898 39 H 0.113441 40 H 0.120339 41 H 0.084437 42 H 0.129892 43 H 0.139737 44 H 0.084589 45 H 0.065230 46 H 0.109719 47 H 0.070791 48 H 0.067463 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.207422 2 F -0.671983 3 F -0.714164 4 O -0.412149 5 N -0.389876 6 N -0.718126 7 N -0.433278 8 N -0.654051 9 N -0.596362 10 C 0.685320 11 C 0.071226 12 C 0.381904 13 C -0.259296 14 C 0.026473 15 C 0.526359 16 C 0.732409 17 C 0.165593 18 C 0.107816 19 C -0.150963 20 C -0.132476 21 C 0.555392 22 C 0.091554 23 C 0.842252 24 C 0.380144 25 C 0.427948 26 C -0.156086 27 C -0.135544 28 C 0.134577 29 C 0.157820 30 C -0.141541 31 C 0.486531 Electronic spatial extent (au): = 17393.6296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7997 Y= -3.1465 Z= 5.3018 Tot= 7.8132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8902 YY= -190.4503 ZZ= -165.6984 XY= -1.9931 XZ= 27.1518 YZ= -6.8680 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8772 YY= 12.5626 ZZ= 37.3146 XY= -1.9931 XZ= 27.1518 YZ= -6.8680 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -588.7421 YYY= 16.9218 ZZZ= -36.8393 XYY= 12.8535 XXY= -132.4658 XXZ= 229.5965 XZZ= -29.8246 YZZ= 13.9859 YYZ= -36.7954 XYZ= 22.7544 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25950.8238 YYYY= -2681.5052 ZZZZ= -1981.7901 XXXY= -333.4223 XXXZ= 1768.9406 YYYX= 488.6843 YYYZ= 20.8450 ZZZX= 94.5674 ZZZY= 110.2195 XXYY= -3855.2238 XXZZ= -3460.8574 YYZZ= -788.9690 XXYZ= 17.0968 YYXZ= 71.8540 ZZXY= 19.4870 N-N= 3.107655889871D+03 E-N=-1.041542718722D+04 KE= 1.782434480003D+03 Exact polarizability: 479.357 33.228 221.498 -35.001 -57.326 369.061 Approx polarizability: 432.455 29.000 220.281 -34.620 -57.336 383.989 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 --- -4.2243 -2.8552 0.0011 0.0013 0.0014 0.7160 Low frequencies --- 11.6834 22.3303 22.6949 Diagonal vibrational polarizability: 67.7285840 194.5810983 76.1589895 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 -- 11.4051 22.3122 22.6510 Red. masses -- 8.9017 6.3414 4.4548 Frc consts -- 0.0007 0.0019 0.0013 IR Inten -- 0.5187 0.4040 0.1731 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.15 -0.03 -0.03 0.02 -0.09 -0.00 -0.03 0.02 2 9 0.05 0.07 0.04 0.09 -0.06 0.01 -0.03 -0.02 -0.01 3 9 -0.07 0.08 0.17 -0.07 -0.01 0.18 0.01 0.07 -0.06 4 8 -0.02 -0.12 -0.10 -0.06 0.03 -0.10 0.03 -0.03 0.03 5 7 0.12 -0.00 -0.11 -0.01 0.00 -0.03 0.03 -0.02 0.02 6 7 -0.03 -0.05 -0.01 0.02 0.03 -0.07 -0.01 -0.05 0.02 7 7 0.11 -0.05 -0.14 -0.07 0.01 -0.04 0.07 -0.01 0.03 8 7 0.18 0.06 -0.11 -0.03 -0.03 0.04 0.06 0.01 0.01 9 7 -0.06 0.24 0.11 0.13 -0.09 0.15 -0.07 0.08 -0.05 10 6 0.01 -0.06 -0.05 -0.01 0.02 -0.07 0.01 -0.03 0.02 11 6 -0.02 -0.07 -0.03 0.02 0.02 -0.12 -0.01 -0.04 0.02 12 6 0.08 -0.02 -0.09 0.02 0.01 -0.07 0.01 -0.04 0.03 13 6 -0.01 -0.02 0.00 -0.03 0.00 -0.01 0.01 -0.01 0.00 14 6 -0.04 -0.09 -0.01 0.04 0.06 -0.15 -0.02 -0.04 0.02 15 6 -0.02 -0.09 -0.03 0.01 0.02 -0.09 -0.01 -0.05 0.02 16 6 0.01 0.04 0.05 0.02 -0.03 0.03 -0.01 0.00 -0.02 17 6 -0.05 -0.05 0.01 -0.10 0.03 0.02 0.03 0.02 -0.00 18 6 -0.03 -0.07 -0.01 0.00 0.03 -0.04 -0.01 -0.02 0.01 19 6 -0.01 0.08 0.10 0.01 -0.04 0.09 -0.01 0.03 -0.04 20 6 -0.07 -0.02 0.07 -0.11 0.03 0.08 0.03 0.04 -0.02 21 6 0.15 0.06 -0.09 0.01 -0.02 0.01 0.03 -0.01 0.01 22 6 -0.03 -0.13 -0.02 -0.03 0.03 -0.05 -0.01 -0.02 0.02 23 6 -0.05 0.05 0.11 -0.06 -0.01 0.12 0.01 0.05 -0.04 24 6 -0.04 -0.01 0.02 0.02 0.02 -0.00 -0.02 -0.01 0.00 25 6 0.15 -0.01 -0.14 -0.08 -0.01 0.00 0.08 0.00 0.02 26 6 -0.03 -0.05 0.01 -0.02 0.14 0.08 -0.04 0.22 0.06 27 6 -0.05 0.09 0.05 0.09 -0.12 -0.05 -0.01 -0.21 -0.06 28 6 -0.04 0.02 0.03 0.01 0.11 0.12 -0.05 0.24 0.04 29 6 -0.05 0.15 0.07 0.12 -0.15 -0.01 -0.03 -0.19 -0.08 30 6 -0.05 0.12 0.06 0.07 -0.03 0.07 -0.04 0.03 -0.03 31 6 -0.06 0.19 0.09 0.10 -0.06 0.11 -0.06 0.06 -0.04 32 1 -0.03 -0.04 -0.02 0.02 -0.02 -0.13 -0.02 -0.03 0.02 33 1 0.09 -0.06 -0.13 0.02 0.02 -0.11 0.01 -0.05 0.05 34 1 0.09 0.02 -0.07 0.06 0.00 -0.06 -0.02 -0.04 0.02 35 1 -0.01 -0.13 -0.01 0.06 0.09 -0.12 -0.02 -0.04 0.02 36 1 -0.04 -0.06 -0.03 0.05 0.08 -0.17 -0.02 -0.03 0.03 37 1 -0.09 -0.10 0.01 0.03 0.05 -0.17 -0.03 -0.04 0.02 38 1 0.02 -0.11 -0.12 -0.08 0.03 -0.08 0.05 -0.03 0.04 39 1 -0.07 -0.10 -0.02 -0.14 0.06 -0.01 0.05 0.01 0.01 40 1 0.01 0.13 0.14 0.05 -0.06 0.12 -0.02 0.03 -0.05 41 1 -0.11 -0.04 0.08 -0.17 0.05 0.10 0.05 0.06 -0.03 42 1 0.16 0.11 -0.06 0.05 -0.03 0.02 0.00 -0.01 -0.00 43 1 -0.03 -0.15 -0.01 -0.05 0.02 -0.03 -0.01 -0.02 0.02 44 1 0.16 -0.03 -0.16 -0.12 -0.01 0.01 0.11 0.01 0.03 45 1 -0.02 -0.12 -0.02 -0.07 0.25 0.12 -0.04 0.39 0.12 46 1 -0.05 0.11 0.05 0.13 -0.21 -0.11 -0.00 -0.38 -0.10 47 1 -0.04 -0.01 0.02 -0.03 0.20 0.18 -0.06 0.42 0.09 48 1 -0.06 0.23 0.10 0.17 -0.26 -0.04 -0.02 -0.35 -0.13 4 5 6 A A A Frequencies -- 33.5643 37.3990 50.3131 Red. masses -- 8.2348 7.3935 8.1074 Frc consts -- 0.0055 0.0061 0.0121 IR Inten -- 0.9667 1.0049 0.8097 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.06 -0.04 0.04 -0.03 0.01 -0.07 0.25 0.02 2 9 -0.05 0.29 0.03 -0.01 0.23 0.02 -0.01 -0.05 -0.04 3 9 0.05 -0.27 -0.06 0.00 0.20 0.01 -0.04 0.13 -0.01 4 8 -0.02 0.04 -0.04 0.04 -0.03 -0.02 0.01 -0.11 -0.04 5 7 0.03 0.04 0.03 -0.03 -0.05 0.00 0.04 -0.10 0.01 6 7 -0.02 0.02 -0.02 0.03 -0.02 0.01 0.01 -0.13 -0.04 7 7 -0.06 0.03 0.00 -0.19 -0.09 -0.06 -0.04 -0.12 -0.02 8 7 0.11 0.14 0.23 -0.18 -0.21 0.04 0.17 0.05 0.22 9 7 0.00 0.00 0.03 0.01 0.05 0.01 0.00 0.00 0.03 10 6 -0.01 0.05 -0.03 0.04 -0.01 -0.01 0.01 -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 0.00 -0.02 0.00 -0.08 -0.04 14 6 -0.04 0.03 -0.03 0.01 -0.04 0.04 0.03 -0.10 -0.04 15 6 -0.02 0.01 -0.03 0.03 -0.02 0.01 -0.01 -0.06 -0.03 16 6 -0.02 0.12 0.00 0.01 0.14 0.01 -0.01 -0.03 -0.03 17 6 0.02 -0.15 -0.05 0.06 -0.08 -0.03 0.01 -0.08 -0.04 18 6 -0.02 -0.02 -0.02 0.03 -0.03 -0.00 -0.03 0.05 -0.01 19 6 -0.01 0.04 -0.01 -0.00 0.21 0.02 -0.02 0.04 -0.03 20 6 0.04 -0.25 -0.07 0.05 -0.03 -0.03 -0.01 -0.02 -0.04 21 6 0.13 0.11 0.16 -0.03 -0.12 0.06 0.16 -0.00 0.16 22 6 -0.02 -0.07 -0.03 0.04 -0.04 -0.00 -0.07 0.28 0.02 23 6 0.03 -0.16 -0.04 0.02 0.13 -0.00 -0.02 0.05 -0.02 24 6 -0.02 -0.02 -0.01 0.03 -0.03 -0.00 -0.02 0.02 -0.01 25 6 -0.01 0.09 0.12 -0.27 -0.19 -0.03 0.04 -0.03 0.11 26 6 -0.03 0.03 0.01 0.03 -0.01 0.00 -0.02 -0.03 -0.02 27 6 0.00 -0.05 -0.02 0.03 -0.04 -0.01 -0.02 0.06 -0.00 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 -0.00 -0.01 0.05 0.01 30 6 -0.01 -0.01 0.01 0.02 0.01 0.00 -0.01 0.01 0.01 31 6 -0.00 -0.00 0.02 0.02 0.03 0.00 -0.00 0.00 0.02 32 1 -0.04 0.05 -0.03 0.01 0.02 0.03 0.00 -0.11 -0.05 33 1 0.05 0.04 -0.09 0.05 0.07 -0.11 0.03 -0.12 -0.06 34 1 0.10 0.04 -0.01 0.15 0.01 -0.00 0.05 -0.12 -0.03 35 1 -0.04 0.02 -0.04 0.01 -0.07 0.03 0.04 -0.10 -0.03 36 1 -0.04 0.03 -0.02 0.01 -0.04 0.05 0.04 -0.10 -0.06 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 -0.07 -0.01 -0.06 -0.07 -0.01 -0.12 -0.05 39 1 0.03 -0.23 -0.07 0.08 -0.19 -0.05 0.02 -0.12 -0.05 40 1 -0.02 0.10 0.01 -0.03 0.33 0.03 -0.03 0.08 -0.02 41 1 0.06 -0.41 -0.09 0.07 -0.09 -0.04 -0.00 -0.01 -0.03 42 1 0.22 0.13 0.21 0.08 -0.11 0.11 0.25 0.04 0.21 43 1 -0.02 -0.12 -0.03 0.04 -0.06 -0.00 -0.11 0.46 0.04 44 1 -0.06 0.09 0.13 -0.41 -0.25 -0.07 0.01 -0.03 0.13 45 1 -0.04 0.06 0.02 0.03 0.00 0.00 -0.03 -0.08 -0.04 46 1 0.01 -0.08 -0.04 0.03 -0.05 -0.01 -0.02 0.10 0.00 47 1 -0.03 0.06 0.04 0.02 0.03 0.01 -0.02 -0.08 -0.02 48 1 0.02 -0.08 -0.02 0.02 -0.03 -0.01 -0.00 0.09 0.02 7 8 9 A A A Frequencies -- 54.8439 67.0186 72.0422 Red. masses -- 9.5388 6.0438 7.5333 Frc consts -- 0.0169 0.0160 0.0230 IR Inten -- 1.0500 0.9948 0.3947 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.17 -0.00 -0.02 0.04 -0.04 0.13 -0.07 -0.03 2 9 -0.03 0.02 0.03 -0.05 0.16 0.05 -0.16 -0.04 0.02 3 9 0.00 -0.06 -0.01 -0.02 0.00 0.02 -0.09 0.13 -0.06 4 8 -0.01 0.03 0.05 -0.02 -0.01 0.00 -0.08 -0.06 0.06 5 7 -0.03 0.04 0.02 0.05 -0.04 0.06 -0.09 -0.03 -0.01 6 7 0.02 -0.16 -0.08 -0.01 -0.02 -0.05 -0.00 0.10 -0.04 7 7 0.02 0.05 0.03 0.23 0.12 0.20 -0.03 -0.05 -0.01 8 7 -0.05 0.01 -0.06 -0.06 -0.16 -0.10 0.06 0.14 0.01 9 7 0.03 0.40 0.22 0.04 -0.07 0.04 0.19 -0.07 0.14 10 6 -0.02 0.03 0.04 -0.01 -0.03 0.00 -0.07 -0.06 0.05 11 6 -0.03 0.03 0.04 -0.01 -0.04 -0.04 -0.01 -0.02 0.09 12 6 -0.04 0.04 0.04 0.03 -0.06 0.03 -0.13 -0.04 0.04 13 6 -0.02 0.03 0.03 -0.01 -0.02 0.01 -0.07 -0.10 0.03 14 6 -0.11 0.00 0.05 -0.01 -0.02 -0.06 -0.06 -0.09 0.15 15 6 0.00 0.00 -0.02 -0.01 -0.03 -0.04 0.03 0.04 0.00 16 6 -0.02 0.01 0.02 -0.03 0.07 0.03 -0.11 -0.04 0.01 17 6 -0.01 0.03 0.03 0.01 -0.11 -0.00 -0.03 -0.13 0.01 18 6 0.04 -0.15 -0.10 -0.02 0.04 -0.04 0.04 0.06 -0.08 19 6 -0.02 -0.02 0.01 -0.03 0.09 0.03 -0.12 0.03 -0.03 20 6 -0.01 0.00 0.02 0.00 -0.11 -0.00 -0.03 -0.07 -0.02 21 6 -0.07 0.02 -0.04 -0.13 -0.21 -0.13 -0.03 0.09 0.01 22 6 0.04 0.01 -0.07 -0.03 0.09 -0.03 0.11 -0.03 -0.09 23 6 -0.01 -0.03 0.01 -0.01 -0.01 0.02 -0.08 0.03 -0.04 24 6 0.05 -0.23 -0.12 -0.02 0.05 -0.02 0.04 0.07 -0.08 25 6 0.00 0.03 -0.01 0.16 0.04 0.10 0.05 0.05 -0.00 26 6 0.03 -0.22 -0.09 -0.03 0.04 -0.01 0.02 0.07 -0.05 27 6 0.08 -0.23 -0.11 -0.00 0.06 -0.02 0.09 0.07 -0.08 28 6 0.03 -0.13 -0.03 -0.02 0.02 0.00 0.04 0.05 -0.01 29 6 0.08 -0.14 -0.06 0.01 0.04 -0.01 0.11 0.05 -0.05 30 6 0.05 -0.06 -0.01 0.00 0.02 0.00 0.09 0.04 -0.01 31 6 0.04 0.17 0.10 0.02 -0.02 0.02 0.14 -0.01 0.05 32 1 -0.01 0.05 0.07 -0.00 -0.06 -0.04 0.05 0.01 0.16 33 1 -0.04 0.04 0.06 0.03 -0.07 0.01 -0.13 -0.06 0.10 34 1 -0.06 0.04 0.04 0.04 -0.07 0.02 -0.19 -0.03 0.03 35 1 -0.16 -0.01 -0.00 -0.02 0.01 -0.06 -0.15 -0.11 0.06 36 1 -0.14 -0.01 0.13 -0.01 -0.01 -0.06 -0.09 -0.18 0.25 37 1 -0.08 0.01 0.05 0.00 -0.02 -0.09 0.02 -0.05 0.18 38 1 0.00 0.03 0.05 0.04 0.01 0.06 -0.09 -0.06 0.04 39 1 -0.01 0.05 0.04 0.02 -0.17 -0.01 0.01 -0.18 0.02 40 1 -0.02 -0.04 0.00 -0.04 0.17 0.05 -0.15 0.10 -0.04 41 1 0.00 0.00 0.02 0.02 -0.18 -0.02 0.01 -0.07 -0.04 42 1 -0.11 0.01 -0.06 -0.29 -0.37 -0.27 -0.06 0.13 0.02 43 1 0.05 0.07 -0.08 -0.04 0.14 -0.02 0.15 -0.08 -0.12 44 1 0.03 0.04 -0.01 0.28 0.14 0.18 0.11 0.05 -0.01 45 1 0.02 -0.25 -0.10 -0.04 0.03 -0.01 -0.01 0.08 -0.05 46 1 0.09 -0.26 -0.14 0.01 0.07 -0.03 0.11 0.08 -0.11 47 1 0.02 -0.08 -0.00 -0.03 0.00 0.01 0.02 0.05 0.02 48 1 0.09 -0.10 -0.05 0.03 0.04 -0.01 0.15 0.04 -0.05 10 11 12 A A A Frequencies -- 92.9476 118.8605 137.0126 Red. masses -- 5.8250 4.2135 7.5850 Frc consts -- 0.0297 0.0351 0.0839 IR Inten -- 3.7926 3.2023 6.8376 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.03 0.02 -0.01 0.03 0.02 -0.06 0.06 2 9 -0.02 -0.02 -0.03 0.09 -0.02 -0.07 0.09 -0.04 -0.01 3 9 -0.08 0.12 0.05 -0.01 -0.01 0.04 0.04 0.07 0.04 4 8 -0.06 0.03 -0.06 0.02 -0.08 -0.11 0.04 0.03 0.02 5 7 -0.09 -0.02 -0.05 -0.01 0.02 -0.06 -0.01 -0.00 -0.01 6 7 0.06 0.06 0.07 -0.02 0.04 0.02 -0.08 0.13 0.07 7 7 -0.01 0.08 0.02 -0.01 0.15 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 0.14 -0.15 0.01 -0.00 0.03 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 0.01 12 6 -0.08 -0.01 -0.06 0.04 0.05 -0.13 -0.00 0.01 0.01 13 6 -0.02 -0.10 -0.05 0.02 0.00 -0.07 0.05 -0.03 -0.01 14 6 0.22 0.07 -0.07 -0.09 -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 -0.02 -0.17 -0.06 -0.02 0.03 -0.06 0.06 -0.08 -0.02 18 6 0.06 -0.02 0.09 -0.00 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 -0.08 -0.00 -0.04 -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 0.06 -0.00 0.01 24 6 0.06 -0.06 0.08 -0.01 0.00 -0.00 -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 -0.10 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 -0.14 -0.09 -0.16 30 6 0.03 -0.05 0.01 -0.01 -0.00 -0.01 -0.13 -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 0.24 0.11 -0.20 37 1 0.24 0.08 -0.07 -0.10 -0.12 0.34 0.13 0.06 -0.05 38 1 -0.09 0.02 -0.04 0.06 -0.08 -0.15 0.02 0.02 0.02 39 1 -0.02 -0.24 -0.08 -0.05 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 -0.17 -0.04 -0.07 0.07 -0.01 0.05 -0.11 -0.01 42 1 -0.14 -0.06 -0.10 -0.03 -0.22 -0.08 -0.01 0.01 -0.00 43 1 0.02 -0.12 0.08 0.03 -0.05 -0.01 0.02 0.01 0.00 44 1 0.11 0.22 0.14 -0.03 0.23 0.23 0.01 0.01 -0.00 45 1 0.11 -0.06 0.05 -0.01 0.00 -0.00 -0.08 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 -0.08 0.04 -0.01 -0.01 -0.01 -0.15 -0.12 -0.17 13 14 15 A A A Frequencies -- 145.0681 161.7898 190.1621 Red. masses -- 8.1631 6.1422 6.8463 Frc consts -- 0.1012 0.0947 0.1459 IR Inten -- 4.6993 4.5749 0.2951 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 -0.19 0.00 3 9 -0.06 -0.13 -0.09 -0.05 -0.09 -0.04 -0.04 0.14 -0.05 4 8 -0.09 -0.07 -0.08 -0.04 -0.05 -0.06 -0.11 0.07 -0.07 5 7 0.14 -0.02 0.04 0.02 -0.01 -0.03 0.24 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 0.08 -0.05 0.01 0.00 0.02 -0.02 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 -0.01 0.12 -0.17 0.12 0.00 -0.05 0.01 10 6 -0.04 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 0.09 -0.00 11 6 0.01 0.00 0.01 0.03 -0.00 0.01 -0.01 0.11 0.02 12 6 0.10 -0.05 -0.03 0.02 -0.01 -0.05 0.15 0.08 -0.02 13 6 -0.08 0.04 0.02 -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 0.02 -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 -0.11 0.15 0.03 -0.08 0.10 0.01 0.01 -0.14 0.01 18 6 -0.01 0.20 0.06 0.06 -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 -0.05 -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 0.02 -0.04 -0.01 0.18 -0.01 0.05 22 6 0.01 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 -0.01 0.01 0.02 -0.06 -0.08 -0.04 26 6 0.03 -0.01 0.01 0.05 -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 -0.03 0.00 0.13 -0.07 -0.01 0.03 0.00 29 6 0.07 -0.14 -0.03 -0.08 0.11 -0.02 -0.03 0.03 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 0.00 -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 0.19 -0.06 0.10 0.39 0.05 0.14 -0.16 0.10 -0.04 36 1 0.13 0.01 -0.06 0.27 0.17 -0.25 -0.08 -0.02 0.15 37 1 0.03 -0.03 0.10 0.05 0.00 -0.01 0.06 0.12 0.04 38 1 -0.03 -0.05 -0.05 -0.02 -0.05 -0.06 -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 0.17 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 0.02 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 0.11 -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 -0.19 -0.03 0.03 0.19 -0.09 -0.01 0.06 -0.00 48 1 0.08 -0.17 -0.04 -0.15 0.14 -0.02 -0.04 0.04 0.01 16 17 18 A A A Frequencies -- 204.5246 212.0779 226.8478 Red. masses -- 4.4570 3.4559 1.4673 Frc consts -- 0.1098 0.0916 0.0445 IR Inten -- 4.7627 3.2251 0.5202 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 -0.01 0.06 0.02 0.03 0.02 0.01 -0.00 2 9 -0.10 -0.05 0.13 0.05 -0.00 -0.04 -0.01 0.03 0.03 3 9 0.08 0.04 -0.10 -0.01 0.00 0.03 0.02 0.01 -0.02 4 8 -0.04 -0.10 -0.04 0.02 -0.00 0.02 -0.01 -0.02 -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 -0.02 0.03 -0.01 7 7 -0.05 0.14 -0.07 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 -0.09 -0.03 -0.11 -0.04 -0.02 -0.01 10 6 0.02 -0.03 0.04 -0.01 0.01 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 0.05 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 0.02 -0.03 0.01 -0.02 0.02 14 6 0.02 0.03 -0.07 0.13 0.02 0.05 0.07 0.01 -0.01 15 6 0.01 -0.09 -0.01 -0.05 0.04 0.05 -0.00 0.03 0.01 16 6 -0.03 -0.04 0.11 0.02 0.01 -0.03 0.00 -0.02 0.02 17 6 0.06 -0.01 0.12 -0.00 -0.00 -0.03 0.01 0.01 0.02 18 6 -0.02 0.02 -0.03 -0.05 -0.00 -0.10 -0.01 -0.00 -0.03 19 6 -0.01 -0.03 0.02 0.01 0.01 -0.00 0.01 -0.03 0.00 20 6 0.09 0.03 0.05 -0.01 -0.02 -0.02 0.01 0.04 0.02 21 6 0.01 -0.02 -0.05 0.00 0.01 0.02 0.00 -0.02 -0.01 22 6 -0.01 0.07 -0.02 0.05 -0.02 -0.09 0.02 -0.02 -0.03 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 -0.06 -0.03 -0.11 -0.02 -0.02 -0.03 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 -0.12 -0.05 -0.02 -0.04 -0.02 -0.00 27 6 0.01 0.02 -0.02 0.02 -0.01 -0.10 -0.01 -0.01 -0.03 28 6 -0.02 -0.02 0.03 -0.08 -0.01 0.11 -0.04 -0.00 0.03 29 6 0.03 -0.01 0.00 0.07 0.02 0.03 -0.00 0.00 0.01 30 6 0.01 -0.03 0.03 0.01 0.03 0.13 -0.02 0.01 0.04 31 6 0.01 -0.02 0.02 -0.00 0.01 0.11 -0.03 0.00 0.04 32 1 -0.01 -0.08 -0.03 -0.06 -0.00 -0.00 0.02 -0.03 -0.01 33 1 0.05 0.11 -0.13 -0.00 -0.02 0.02 0.01 0.01 -0.04 34 1 0.09 0.15 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.01 35 1 0.31 -0.07 0.13 0.48 -0.11 0.28 -0.35 0.29 -0.21 36 1 0.08 0.34 -0.33 0.23 0.25 -0.29 0.00 -0.43 0.30 37 1 -0.32 -0.11 -0.07 -0.19 -0.08 0.16 0.59 0.19 -0.12 38 1 -0.02 -0.11 -0.09 0.02 -0.00 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 0.03 40 1 -0.06 -0.04 -0.02 0.02 0.01 0.01 0.00 -0.04 -0.01 41 1 0.13 0.05 0.04 -0.02 -0.04 -0.02 0.01 0.08 0.02 42 1 0.05 -0.11 -0.08 -0.00 0.03 0.03 0.01 -0.04 -0.02 43 1 -0.01 0.14 -0.02 0.10 -0.05 -0.14 0.03 -0.04 -0.04 44 1 -0.11 0.18 0.10 0.02 -0.05 -0.03 0.00 0.03 0.03 45 1 -0.07 0.00 -0.00 -0.21 -0.08 -0.04 -0.07 -0.03 -0.01 46 1 0.02 0.04 -0.05 0.06 -0.00 -0.17 -0.00 -0.02 -0.04 47 1 -0.03 -0.04 0.05 -0.13 -0.02 0.18 -0.04 -0.00 0.05 48 1 0.06 -0.01 0.00 0.17 0.04 0.04 0.02 0.01 0.01 19 20 21 A A A Frequencies -- 241.6492 243.3393 280.4701 Red. masses -- 4.6570 7.3975 8.6992 Frc consts -- 0.1602 0.2581 0.4032 IR Inten -- 1.3146 0.6107 0.6618 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 -0.06 0.11 -0.05 0.04 -0.07 0.17 0.05 -0.10 2 9 0.04 -0.10 -0.10 0.04 -0.26 0.02 -0.08 -0.01 -0.01 3 9 -0.06 -0.09 0.02 0.10 -0.19 -0.07 -0.06 -0.03 0.03 4 8 0.03 -0.02 0.03 -0.03 -0.03 -0.04 0.02 0.12 0.00 5 7 0.04 0.06 -0.01 -0.04 -0.04 -0.02 0.02 0.05 0.02 6 7 -0.02 -0.14 0.04 0.01 0.10 -0.03 0.17 -0.16 -0.12 7 7 0.00 0.08 -0.01 -0.01 -0.03 -0.00 0.01 0.04 0.01 8 7 -0.03 -0.02 0.01 0.01 0.01 0.01 -0.02 0.00 -0.01 9 7 0.00 0.04 -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 -0.03 -0.05 0.03 0.02 0.01 -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 -0.05 -0.00 0.03 0.05 0.02 -0.01 -0.01 14 6 -0.07 0.11 -0.10 0.08 -0.08 0.06 0.08 -0.10 0.07 15 6 -0.01 -0.14 0.08 0.00 0.10 -0.05 0.15 -0.03 -0.09 16 6 -0.03 0.07 -0.05 -0.02 0.15 0.08 -0.01 0.00 -0.02 17 6 -0.05 -0.01 -0.05 0.04 0.02 0.05 -0.03 -0.00 -0.00 18 6 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.10 -0.08 -0.06 19 6 -0.06 0.17 0.01 -0.07 0.44 0.11 -0.02 0.02 -0.02 20 6 -0.05 -0.05 -0.03 0.06 -0.00 0.02 -0.04 0.01 -0.00 21 6 0.03 0.01 -0.00 -0.03 -0.02 -0.01 0.01 0.04 0.01 22 6 0.05 0.11 0.03 -0.02 -0.07 -0.02 0.14 -0.02 -0.06 23 6 -0.07 0.04 -0.01 0.02 0.16 0.04 -0.05 0.00 -0.01 24 6 -0.02 0.04 -0.02 0.01 -0.03 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 0.03 -0.01 0.01 -0.03 0.01 -0.06 0.12 0.13 27 6 0.02 0.04 -0.02 -0.01 -0.03 0.01 -0.11 0.13 0.07 28 6 -0.00 -0.02 0.02 -0.01 0.01 -0.00 -0.07 -0.04 0.07 29 6 0.05 -0.00 -0.00 -0.03 0.00 0.00 -0.12 -0.03 0.02 30 6 0.04 -0.04 0.01 -0.03 0.03 0.00 -0.15 -0.21 0.02 31 6 0.04 -0.03 0.01 -0.03 0.02 0.00 -0.18 -0.20 0.04 32 1 -0.06 -0.09 -0.03 0.05 0.02 0.01 0.14 0.08 0.03 33 1 0.03 -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 -0.37 0.37 -0.21 0.10 -0.14 0.05 0.15 -0.25 0.04 36 1 -0.14 -0.07 0.12 0.10 -0.14 0.04 0.08 -0.08 0.05 37 1 0.24 0.16 -0.33 0.09 -0.04 0.17 -0.01 -0.09 0.21 38 1 0.03 -0.03 -0.00 -0.02 -0.02 -0.04 -0.05 0.11 0.03 39 1 -0.06 -0.05 -0.08 0.08 -0.09 0.05 -0.04 0.01 -0.02 40 1 -0.04 0.20 0.03 -0.11 0.51 0.10 -0.00 0.02 -0.00 41 1 -0.04 -0.16 -0.05 0.11 -0.23 -0.02 -0.03 0.02 -0.01 42 1 0.06 -0.01 -0.00 -0.04 -0.02 -0.02 0.02 0.05 0.02 43 1 0.07 0.24 0.01 -0.03 -0.16 -0.01 0.14 0.06 -0.06 44 1 -0.09 0.02 0.00 0.05 0.03 0.03 -0.05 -0.02 -0.04 45 1 -0.05 0.03 -0.01 0.02 -0.03 0.00 -0.11 0.20 0.15 46 1 0.03 0.07 -0.05 -0.02 -0.05 0.02 -0.17 0.18 0.17 47 1 -0.02 -0.04 0.04 0.00 0.03 -0.02 -0.03 -0.03 0.01 48 1 0.08 -0.01 -0.00 -0.04 0.01 0.00 -0.08 -0.03 0.02 22 23 24 A A A Frequencies -- 287.6161 293.9228 309.4375 Red. masses -- 6.1132 4.3567 7.9118 Frc consts -- 0.2980 0.2218 0.4463 IR Inten -- 0.3158 0.1148 4.9202 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.06 -0.03 -0.07 -0.09 -0.06 -0.03 0.06 -0.05 2 9 -0.03 0.00 -0.00 -0.06 -0.00 -0.01 -0.23 -0.05 0.01 3 9 -0.01 -0.01 0.01 -0.04 -0.02 0.04 -0.09 -0.04 0.17 4 8 -0.02 0.05 -0.04 0.08 0.05 0.09 0.38 -0.09 0.22 5 7 -0.02 -0.04 -0.02 0.06 0.12 0.04 0.04 -0.04 -0.16 6 7 0.07 0.13 0.01 0.01 -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 -0.03 -0.03 -0.01 -0.01 0.01 10 6 0.03 0.01 -0.02 0.02 0.00 0.02 0.08 -0.01 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 -0.01 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 0.10 -0.04 15 6 0.09 0.00 -0.03 0.01 -0.07 -0.03 -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 -0.02 -0.03 -0.03 21 6 -0.01 -0.02 -0.01 0.03 0.08 0.02 0.08 -0.12 -0.06 22 6 0.05 0.26 0.05 -0.10 0.16 0.02 0.01 -0.11 -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 -0.00 0.01 -0.07 0.03 -0.03 -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 -0.09 -0.03 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 30 6 -0.12 0.16 0.08 0.01 0.07 0.00 -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 0.05 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 0.14 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 -0.07 0.21 -0.16 0.09 -0.04 0.15 0.00 36 1 -0.20 0.24 -0.00 0.28 -0.42 0.04 -0.07 0.22 -0.05 37 1 -0.33 -0.06 -0.10 0.39 -0.04 0.27 -0.12 0.04 -0.15 38 1 -0.04 0.05 -0.00 0.04 0.03 0.07 0.39 -0.11 0.03 39 1 -0.01 -0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.02 -0.02 40 1 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.04 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 0.33 0.05 -0.14 0.26 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 -0.32 -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 -0.02 0.02 47 1 0.02 0.03 -0.03 0.01 -0.00 -0.01 0.01 0.01 -0.01 48 1 -0.08 -0.04 0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.00 25 26 27 A A A Frequencies -- 320.8651 342.5559 369.6100 Red. masses -- 7.2614 7.3378 5.4241 Frc consts -- 0.4405 0.5073 0.4366 IR Inten -- 1.4262 13.7453 5.1461 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.11 -0.00 0.02 -0.01 -0.01 -0.04 -0.02 2 9 -0.20 -0.06 0.08 0.24 0.08 -0.06 0.05 -0.04 -0.00 3 9 0.02 -0.02 0.11 -0.02 0.01 -0.19 -0.09 0.09 -0.16 4 8 -0.05 0.39 -0.08 -0.05 0.22 0.25 0.14 0.01 -0.02 5 7 -0.02 -0.11 -0.12 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 -0.09 -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 0.02 0.07 0.04 0.08 15 6 -0.04 -0.05 0.07 0.00 0.01 -0.01 0.01 0.00 -0.00 16 6 0.03 0.01 0.02 -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 -0.02 -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 -0.03 22 6 -0.02 0.02 0.03 0.00 -0.03 -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 0.08 -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 -0.01 0.00 -0.01 0.00 32 1 -0.11 0.21 -0.11 0.04 -0.08 0.04 -0.03 0.12 0.02 33 1 -0.02 -0.05 0.12 -0.02 -0.17 0.07 0.08 0.28 -0.18 34 1 -0.14 -0.13 -0.12 -0.17 0.16 0.09 0.33 0.03 0.02 35 1 -0.01 -0.23 -0.03 0.07 -0.09 0.06 0.05 0.06 0.07 36 1 -0.03 -0.13 0.09 0.00 0.05 -0.04 0.09 -0.07 0.07 37 1 -0.04 -0.05 0.19 -0.11 -0.08 0.04 0.16 0.10 0.14 38 1 -0.20 0.39 0.12 -0.28 0.17 0.26 0.25 0.03 -0.02 39 1 0.03 0.04 0.03 -0.06 -0.03 -0.00 -0.13 0.19 0.05 40 1 0.05 0.05 -0.03 -0.07 0.01 0.11 0.00 -0.06 0.11 41 1 0.06 -0.01 -0.03 -0.11 0.05 0.10 -0.01 -0.32 0.04 42 1 0.04 -0.17 -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 -0.11 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 0.02 -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 -- 395.1526 407.8002 409.9444 Red. masses -- 6.1385 4.8563 2.9892 Frc consts -- 0.5647 0.4758 0.2960 IR Inten -- 1.1113 5.6630 0.2815 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.07 -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 0.01 -0.11 0.04 0.04 0.00 -0.01 -0.01 -0.01 11 6 0.08 -0.04 -0.15 0.03 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 0.21 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 -0.01 0.03 0.00 18 6 0.02 0.02 0.05 0.01 -0.03 0.01 -0.00 -0.00 -0.00 19 6 -0.04 -0.01 0.09 -0.01 0.01 0.00 0.00 -0.00 0.00 20 6 -0.09 0.05 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 0.07 -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 -0.00 -0.18 0.04 0.21 0.16 -0.01 -0.03 -0.03 33 1 0.00 0.02 0.03 0.04 0.11 -0.14 -0.01 -0.03 0.03 34 1 0.00 -0.10 -0.08 0.18 0.03 0.01 -0.04 -0.01 -0.01 35 1 -0.12 -0.29 -0.25 0.01 0.26 0.18 -0.00 -0.04 -0.03 36 1 -0.14 -0.08 -0.00 -0.00 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 0.23 0.07 -0.02 -0.03 -0.01 -0.08 0.01 0.00 0.01 39 1 -0.08 -0.14 -0.03 0.04 -0.32 -0.06 -0.01 0.04 0.01 40 1 0.05 -0.01 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 0.00 -0.01 44 1 -0.03 -0.06 -0.09 0.06 -0.03 0.01 -0.01 0.00 -0.00 45 1 -0.09 -0.00 -0.05 -0.05 -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 0.14 47 1 -0.05 -0.07 0.02 -0.05 0.10 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 -- 431.8044 443.9066 474.5762 Red. masses -- 2.7647 4.7897 5.1326 Frc consts -- 0.3037 0.5561 0.6811 IR Inten -- 2.5417 0.3407 0.3713 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 -0.02 -0.01 -0.01 0.00 3 9 -0.05 -0.03 0.07 0.00 0.03 0.02 0.02 -0.00 -0.01 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 0.03 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 -0.02 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 -0.02 -0.00 -0.00 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 0.03 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 0.05 0.01 17 6 0.03 -0.02 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 0.15 -0.05 0.05 -0.04 19 6 -0.02 0.01 -0.07 -0.00 0.02 0.00 0.01 -0.04 0.01 20 6 0.02 0.03 -0.04 0.02 -0.08 -0.03 -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 -0.07 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 -0.01 0.05 -0.02 -0.04 0.12 -0.10 -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 0.02 0.03 0.05 27 6 -0.00 0.01 -0.04 -0.02 0.04 -0.16 0.00 0.02 0.07 28 6 -0.01 -0.02 -0.00 -0.06 -0.06 -0.01 0.04 -0.18 -0.06 29 6 0.01 -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 0.04 0.14 -0.05 0.29 0.04 32 1 0.07 -0.11 -0.01 0.16 0.02 0.07 -0.08 0.04 0.02 33 1 0.16 0.29 -0.42 -0.09 -0.17 0.31 -0.02 -0.02 0.05 34 1 0.55 0.23 0.20 -0.35 -0.09 -0.06 -0.06 -0.03 -0.03 35 1 -0.01 -0.10 -0.06 -0.04 0.00 -0.02 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 -0.00 -0.07 -0.05 -0.01 0.00 -0.04 39 1 0.05 -0.04 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 0.00 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 0.04 -0.11 -0.09 0.25 0.06 -0.11 -0.11 44 1 0.07 0.02 -0.00 -0.05 0.01 0.02 0.01 0.00 0.01 45 1 -0.04 -0.04 -0.04 -0.19 -0.06 -0.13 0.08 -0.15 -0.01 46 1 0.01 -0.01 -0.06 0.02 0.01 -0.23 0.01 -0.17 0.03 47 1 -0.02 -0.05 0.00 -0.08 -0.15 0.01 0.09 -0.43 -0.16 48 1 0.04 -0.06 -0.04 0.16 -0.08 -0.10 0.01 -0.46 -0.12 34 35 36 A A A Frequencies -- 483.7712 520.9239 533.0844 Red. masses -- 3.0793 5.9351 4.4047 Frc consts -- 0.4246 0.9489 0.7375 IR Inten -- 15.9339 6.5680 11.8278 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 0.22 -0.02 -0.03 0.09 3 9 0.01 -0.01 0.00 -0.16 -0.04 0.02 0.16 0.03 0.01 4 8 -0.00 -0.03 0.00 0.07 0.00 -0.03 0.08 0.04 0.12 5 7 0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.02 6 7 0.03 0.01 0.03 -0.00 -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 0.00 0.02 -0.05 -0.16 -0.03 -0.07 11 6 -0.00 -0.00 -0.04 -0.00 0.04 -0.03 -0.09 0.01 -0.03 12 6 -0.02 -0.01 0.04 -0.04 -0.03 -0.02 0.01 -0.01 -0.15 13 6 -0.05 0.20 0.04 -0.06 -0.03 0.11 -0.16 -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 0.03 -0.00 -0.04 0.09 -0.00 16 6 -0.05 0.21 0.04 0.00 -0.03 0.19 -0.05 -0.01 0.08 17 6 0.03 -0.16 -0.03 -0.06 -0.05 0.10 -0.08 -0.01 -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 -0.14 -0.03 0.03 0.04 -0.19 -0.02 -0.02 0.07 20 6 -0.01 0.08 0.01 -0.02 0.05 -0.23 -0.07 0.01 -0.10 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 0.02 0.05 23 6 -0.02 0.10 0.02 -0.05 0.04 -0.24 0.11 0.02 0.04 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 0.00 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 0.01 0.00 0.02 -0.00 -0.03 -0.00 0.06 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 -0.06 0.10 0.04 -0.00 -0.57 34 1 -0.13 -0.02 0.00 -0.14 -0.08 -0.08 0.36 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 -0.00 -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 -0.20 -0.11 -0.21 0.37 0.11 0.16 0.26 0.09 0.23 39 1 0.11 -0.54 -0.10 0.07 -0.05 0.23 -0.01 -0.00 -0.07 40 1 0.09 -0.55 -0.11 -0.18 0.02 -0.38 -0.13 -0.05 -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 0.02 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 0.02 -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 0.05 0.02 -0.00 -0.02 -0.00 0.05 -0.01 -0.04 48 1 0.02 0.06 0.00 -0.01 -0.02 -0.00 0.07 0.00 -0.05 37 38 39 A A A Frequencies -- 540.3375 551.6323 572.9197 Red. masses -- 8.6171 1.2096 6.4797 Frc consts -- 1.4823 0.2169 1.2531 IR Inten -- 12.5192 178.7477 4.4827 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 0.01 -0.02 0.02 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 0.01 -0.01 -0.01 0.01 4 8 0.02 0.00 0.03 -0.04 -0.00 -0.04 0.00 -0.01 -0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 6 7 0.05 -0.01 0.03 0.00 0.00 0.00 -0.03 0.02 -0.03 7 7 0.00 -0.00 0.01 -0.01 0.00 -0.01 -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 -0.00 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 -0.00 0.01 0.01 0.01 -0.01 0.02 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 0.02 -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 0.12 0.00 0.01 0.01 -0.00 -0.05 -0.03 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 0.01 0.00 0.00 0.00 -0.00 -0.00 22 6 0.06 0.00 0.13 0.00 -0.01 0.01 -0.02 0.05 -0.03 23 6 0.03 0.00 0.01 -0.00 0.02 0.01 -0.01 0.00 -0.00 24 6 -0.24 -0.07 0.10 0.00 -0.00 -0.00 0.07 -0.11 0.07 25 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 26 6 -0.25 -0.04 0.00 0.00 -0.00 -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 -0.05 -0.10 -0.17 31 6 0.29 0.05 -0.06 0.00 -0.01 0.00 0.19 0.08 0.48 32 1 0.04 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.03 33 1 0.01 -0.00 -0.13 -0.00 0.00 0.03 -0.00 0.01 0.04 34 1 0.08 0.02 0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.00 35 1 -0.00 -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 0.02 0.00 0.02 0.75 0.28 0.57 -0.01 -0.02 -0.03 39 1 -0.00 -0.00 -0.02 0.07 -0.02 0.04 0.02 0.00 0.02 40 1 -0.03 -0.02 -0.01 -0.02 -0.07 0.00 -0.01 0.02 0.01 41 1 -0.06 -0.01 -0.01 0.03 0.01 0.03 0.05 0.01 0.01 42 1 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 43 1 0.04 0.03 0.15 -0.00 -0.02 0.01 0.01 0.07 -0.06 44 1 0.00 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 45 1 -0.17 -0.04 0.00 -0.00 -0.00 -0.00 0.18 0.26 0.19 46 1 -0.12 -0.04 0.07 -0.00 -0.00 -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 -0.32 -0.08 0.14 -0.00 0.00 -0.00 -0.23 0.17 -0.17 40 41 42 A A A Frequencies -- 575.8201 588.9946 616.0609 Red. masses -- 4.7383 4.5917 4.6200 Frc consts -- 0.9257 0.9385 1.0331 IR Inten -- 15.7625 18.0540 16.2033 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 0.09 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 0.01 -0.11 -0.10 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 0.02 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 0.15 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 -0.06 -0.07 15 6 -0.01 0.12 0.00 -0.04 0.21 -0.02 0.00 0.20 -0.02 16 6 -0.04 -0.02 -0.02 -0.15 -0.10 -0.03 0.17 -0.09 -0.03 17 6 0.04 0.00 0.03 0.10 0.01 0.09 -0.09 -0.01 -0.10 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 0.16 0.03 -0.01 20 6 0.04 0.00 0.02 0.11 0.02 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 0.10 0.05 24 6 -0.02 -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 -0.01 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 0.06 -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 -0.01 -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 0.04 0.08 -0.15 0.13 -0.06 -0.06 33 1 -0.00 0.01 0.02 -0.02 0.00 0.02 0.03 0.11 0.16 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 -0.11 -0.01 -0.26 -0.19 -0.02 -0.22 -0.17 36 1 -0.03 -0.02 0.02 -0.04 -0.09 0.03 -0.05 -0.04 0.03 37 1 -0.05 -0.02 0.03 -0.06 0.01 0.15 -0.07 -0.05 0.04 38 1 0.04 -0.02 -0.03 -0.05 -0.11 -0.24 0.33 0.04 0.25 39 1 0.05 0.01 0.05 0.15 0.01 0.14 -0.14 -0.01 -0.15 40 1 -0.07 0.01 -0.01 -0.28 0.04 -0.06 0.26 0.03 0.08 41 1 0.07 0.01 0.02 0.19 0.02 0.03 -0.17 -0.18 -0.04 42 1 0.00 -0.01 -0.00 0.01 -0.02 -0.00 -0.02 -0.11 -0.07 43 1 -0.03 0.12 0.03 0.00 0.23 -0.05 -0.01 0.25 -0.05 44 1 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.04 0.04 45 1 -0.16 0.42 0.09 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 -0.08 -0.02 47 1 -0.03 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 -- 620.2968 635.4170 644.8094 Red. masses -- 5.6024 5.3376 3.6972 Frc consts -- 1.2701 1.2697 0.9057 IR Inten -- 2.0888 6.0709 14.7152 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.04 0.12 -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 0.02 -0.06 -0.03 -0.02 4 8 -0.02 0.02 0.03 0.04 0.00 -0.01 -0.01 0.05 0.03 5 7 -0.02 -0.03 -0.01 0.00 0.00 0.01 -0.04 -0.06 -0.03 6 7 0.05 0.02 -0.14 0.06 0.04 -0.12 -0.01 -0.00 0.01 7 7 0.02 0.05 0.04 -0.00 -0.01 -0.00 0.04 0.07 0.06 8 7 -0.03 -0.00 -0.02 0.00 0.01 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 0.01 -0.00 -0.00 -0.11 -0.04 11 6 0.20 -0.02 0.05 0.15 0.03 0.02 0.01 -0.08 0.06 12 6 -0.00 -0.07 -0.08 0.00 0.00 -0.00 -0.03 -0.11 -0.13 13 6 0.02 -0.06 -0.02 -0.10 0.03 -0.00 0.05 0.01 0.02 14 6 0.00 0.03 0.03 0.02 0.04 0.05 -0.01 0.01 0.01 15 6 0.12 0.11 -0.02 0.16 -0.18 -0.08 -0.02 0.13 0.05 16 6 -0.04 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 0.02 0.00 0.00 -0.08 -0.08 0.02 0.07 -0.06 -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 0.02 -0.01 -0.00 -0.00 0.04 0.07 0.05 22 6 -0.06 0.01 -0.10 -0.04 -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 -0.01 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 0.02 -0.02 -0.01 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 -0.05 0.00 0.04 -0.05 0.00 -0.01 0.01 32 1 0.26 -0.04 0.10 0.19 0.03 0.06 0.02 -0.06 0.09 33 1 0.00 -0.05 -0.23 0.00 -0.01 0.05 -0.02 -0.09 -0.27 34 1 0.12 -0.03 -0.02 -0.03 -0.02 -0.03 0.10 -0.10 -0.08 35 1 -0.07 0.00 -0.06 -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 0.01 37 1 -0.13 -0.08 -0.14 -0.02 0.01 0.01 -0.04 -0.06 -0.17 38 1 0.00 0.05 0.20 0.01 -0.01 -0.05 -0.18 0.02 0.08 39 1 -0.03 0.04 -0.02 -0.01 -0.03 -0.01 0.04 -0.01 0.03 40 1 0.04 -0.04 0.01 -0.17 -0.26 -0.12 0.19 -0.32 -0.02 41 1 -0.12 0.38 0.07 -0.03 -0.49 -0.14 0.22 -0.46 -0.05 42 1 0.06 0.12 0.08 -0.02 -0.02 -0.01 0.11 0.19 0.14 43 1 0.02 0.13 -0.17 0.09 -0.25 -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 0.04 0.09 0.01 -0.04 -0.03 46 1 0.00 -0.04 0.03 0.01 0.06 0.06 -0.01 -0.04 -0.02 47 1 -0.07 -0.07 -0.00 -0.11 0.14 0.06 0.03 -0.10 -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 -- 658.8138 682.0753 696.0799 Red. masses -- 7.4452 3.5128 4.2315 Frc consts -- 1.9039 0.9629 1.2080 IR Inten -- 0.4057 39.5507 9.3177 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 0.03 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 0.14 -0.01 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 -0.03 -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 0.08 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 -0.05 -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 0.00 -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 0.02 0.01 18 6 0.01 -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 0.06 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 -0.00 -0.00 -0.02 -0.00 -0.00 0.06 0.02 29 6 0.20 0.11 -0.24 0.01 -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 -0.05 36 1 0.01 -0.04 -0.04 -0.02 0.09 0.02 0.01 -0.08 -0.02 37 1 0.01 -0.00 0.00 -0.02 -0.05 -0.12 -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 0.04 0.03 0.02 0.03 -0.05 -0.01 0.11 0.01 0.05 42 1 0.01 0.01 0.01 -0.47 -0.40 -0.41 -0.12 -0.17 -0.12 43 1 -0.07 0.01 0.14 -0.04 0.14 0.02 0.10 -0.39 -0.06 44 1 -0.00 -0.00 -0.00 -0.17 -0.17 -0.18 -0.21 -0.26 -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 0.09 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 -- 704.9099 723.9896 731.5717 Red. masses -- 4.4850 5.6382 4.5478 Frc consts -- 1.3130 1.7412 1.4341 IR Inten -- 20.1568 12.7935 10.1775 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 0.10 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 0.04 0.03 0.15 -0.04 0.03 0.03 -0.04 -0.02 11 6 0.01 0.00 0.00 0.11 -0.07 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 0.32 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 -0.10 -0.01 -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 -0.15 0.00 0.04 0.01 -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 -0.04 -0.02 0.00 -0.03 -0.01 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 -0.03 -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 -0.05 -0.02 31 6 -0.00 -0.01 -0.01 -0.02 0.01 0.02 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 -0.09 0.23 0.09 0.05 0.15 0.38 0.06 -0.10 0.09 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 -0.04 -0.13 -0.03 0.20 0.11 36 1 0.01 -0.03 -0.01 -0.11 0.20 0.17 -0.01 0.14 -0.02 37 1 0.02 0.01 0.02 -0.11 -0.14 -0.21 0.01 -0.11 -0.26 38 1 -0.00 -0.02 -0.06 -0.02 0.03 0.03 -0.08 0.03 0.04 39 1 -0.02 -0.05 -0.01 -0.16 0.11 0.06 0.08 -0.42 -0.06 40 1 -0.06 0.06 -0.01 -0.13 -0.19 -0.13 -0.12 0.42 0.07 41 1 -0.06 0.02 -0.02 -0.15 -0.02 -0.08 -0.00 -0.06 -0.02 42 1 0.01 -0.10 -0.02 0.02 0.04 0.01 -0.02 0.09 -0.00 43 1 -0.03 0.15 0.02 -0.03 -0.03 0.01 -0.02 0.13 -0.00 44 1 -0.41 -0.48 -0.37 -0.09 -0.06 -0.06 -0.04 0.01 -0.04 45 1 -0.01 -0.00 -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 0.03 0.18 0.02 -0.02 0.08 0.04 48 1 0.03 -0.13 -0.05 -0.02 0.17 0.06 -0.02 0.09 0.03 52 53 54 A A A Frequencies -- 747.5755 760.5224 780.5910 Red. masses -- 2.5007 7.0380 4.4615 Frc consts -- 0.8234 2.3984 1.6017 IR Inten -- 15.7177 2.4595 15.6450 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 0.06 -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 -0.01 -0.00 0.03 -0.06 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.05 -0.06 0.01 9 7 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.09 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 0.12 12 6 -0.02 0.03 -0.00 -0.03 -0.06 -0.08 -0.12 0.19 -0.04 13 6 0.01 -0.03 -0.01 0.03 -0.01 0.17 0.01 -0.03 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 0.02 0.01 0.08 0.02 -0.05 -0.01 0.02 0.00 17 6 0.02 0.01 -0.01 -0.30 -0.14 0.38 -0.02 -0.01 0.03 18 6 0.03 -0.10 -0.01 0.02 -0.02 0.01 0.09 0.08 -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 -0.02 -0.00 0.00 -0.02 -0.00 21 6 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.04 0.05 22 6 0.02 -0.06 -0.01 0.00 0.00 0.02 0.04 -0.02 -0.04 23 6 -0.00 0.01 0.00 0.03 0.01 -0.02 0.00 0.01 -0.00 24 6 -0.02 0.17 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 -0.07 -0.01 -0.01 -0.00 0.00 0.00 -0.04 0.15 27 6 0.01 -0.08 -0.03 -0.00 -0.00 -0.01 -0.12 0.02 -0.09 28 6 -0.02 0.09 0.03 -0.01 0.00 0.01 -0.00 -0.06 0.10 29 6 -0.02 0.09 0.02 -0.00 0.01 -0.00 -0.09 -0.01 -0.07 30 6 0.02 -0.18 -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 0.07 0.01 -0.04 32 1 -0.02 0.02 0.02 -0.04 0.05 -0.02 -0.05 -0.06 0.21 33 1 -0.02 0.03 -0.01 -0.01 -0.13 -0.17 -0.13 0.22 0.06 34 1 -0.02 0.04 -0.00 0.04 -0.08 -0.07 -0.17 0.20 -0.05 35 1 0.03 0.03 0.05 0.05 -0.01 0.05 0.03 0.27 0.19 36 1 0.03 -0.05 -0.06 0.05 -0.12 -0.08 0.07 -0.04 -0.27 37 1 0.03 0.02 0.02 0.05 0.10 0.15 0.09 -0.14 -0.33 38 1 0.00 -0.00 -0.02 0.06 -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 0.00 -0.01 0.03 -0.11 0.02 43 1 -0.13 0.73 0.08 0.00 0.03 0.02 -0.01 0.11 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 -0.34 -0.11 -0.01 -0.04 -0.01 -0.17 0.03 0.17 46 1 0.03 -0.29 -0.09 -0.00 -0.03 -0.02 -0.23 0.05 0.08 47 1 -0.02 0.15 0.05 -0.01 -0.00 0.01 0.04 -0.01 0.05 48 1 -0.03 0.19 0.05 0.00 0.01 -0.00 -0.01 0.02 -0.06 55 56 57 A A A Frequencies -- 786.0874 788.4095 798.8891 Red. masses -- 5.2290 3.8577 1.6338 Frc consts -- 1.9037 1.4128 0.6144 IR Inten -- 13.2235 8.5112 61.0621 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 -0.01 -0.03 0.01 -0.08 -0.00 0.00 -0.00 2 9 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -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 0.12 0.03 0.01 0.05 0.02 0.00 -0.01 -0.00 6 7 -0.01 0.00 -0.07 -0.09 -0.02 0.14 -0.00 -0.01 -0.00 7 7 0.02 -0.09 -0.02 0.00 -0.03 -0.01 -0.00 0.01 0.00 8 7 0.06 -0.08 0.01 0.02 -0.03 0.00 -0.00 0.01 -0.00 9 7 -0.11 -0.03 0.05 0.05 0.01 -0.02 -0.01 0.00 0.00 10 6 -0.02 0.02 -0.01 -0.03 -0.00 0.01 -0.00 0.00 0.00 11 6 0.11 -0.10 0.09 0.20 0.07 -0.05 0.01 0.02 -0.02 12 6 -0.20 0.21 -0.14 -0.10 0.02 -0.11 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 0.03 -0.01 -0.10 0.21 -0.00 -0.01 -0.00 16 6 0.01 -0.03 -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 0.03 0.01 0.00 -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 0.06 -0.01 -0.01 0.02 0.00 0.00 -0.00 22 6 -0.04 -0.02 0.04 0.01 0.01 -0.09 0.03 -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 -0.12 -0.04 0.05 0.05 0.03 -0.02 0.00 -0.08 -0.02 25 6 0.08 -0.06 0.02 0.03 -0.02 0.01 -0.01 0.00 -0.00 26 6 -0.01 0.05 -0.18 0.02 -0.03 0.09 0.00 0.02 -0.01 27 6 0.13 -0.02 0.11 -0.06 0.00 -0.04 0.01 0.00 0.01 28 6 -0.01 0.04 -0.13 0.02 -0.01 0.07 0.01 -0.04 -0.02 29 6 0.10 -0.02 0.09 -0.05 0.02 -0.04 0.01 -0.04 -0.01 30 6 0.07 0.02 -0.03 -0.03 -0.02 0.01 -0.01 0.07 0.02 31 6 -0.08 -0.03 0.04 0.04 0.02 -0.01 -0.00 -0.03 -0.00 32 1 0.15 -0.13 0.11 0.10 -0.10 -0.23 0.00 0.01 -0.03 33 1 -0.20 0.19 -0.13 -0.08 -0.02 -0.22 0.01 -0.03 -0.01 34 1 -0.17 0.23 -0.12 -0.00 0.04 -0.07 0.02 -0.02 0.00 35 1 -0.06 0.03 -0.05 -0.11 -0.34 -0.33 0.00 -0.03 -0.01 36 1 -0.05 0.16 0.08 -0.15 0.17 0.39 -0.00 -0.01 0.02 37 1 -0.05 -0.18 -0.28 -0.18 -0.03 0.11 -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 0.05 -0.19 -0.02 0.00 -0.00 -0.00 40 1 0.01 0.06 0.01 0.03 0.09 0.03 0.01 0.00 0.00 41 1 0.05 -0.10 -0.02 0.04 -0.16 -0.02 0.00 -0.00 0.00 42 1 0.00 -0.17 0.01 -0.02 -0.06 -0.01 -0.00 0.01 -0.00 43 1 -0.00 0.06 0.00 -0.04 0.06 -0.05 -0.17 0.88 0.11 44 1 0.09 -0.02 0.06 0.04 0.00 0.03 -0.00 0.00 -0.00 45 1 0.16 0.10 -0.16 -0.04 -0.10 0.07 -0.02 0.21 0.06 46 1 0.25 0.07 -0.05 -0.12 -0.09 0.04 -0.02 0.25 0.08 47 1 -0.07 0.02 -0.05 0.07 -0.01 0.00 -0.00 0.04 0.00 48 1 -0.00 -0.02 0.09 -0.01 -0.00 -0.05 -0.02 0.06 0.03 58 59 60 A A A Frequencies -- 850.2293 858.9947 864.0921 Red. masses -- 1.4230 1.4210 1.3907 Frc consts -- 0.6061 0.6178 0.6118 IR Inten -- 10.6804 72.3188 16.2202 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 0.01 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 -0.00 0.01 0.00 0.00 -0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 -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 0.00 -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 0.06 0.01 0.03 -0.15 -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 0.08 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 0.01 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 -0.03 -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 -0.01 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.03 -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 -0.04 -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 0.47 0.07 -0.01 0.06 0.01 -0.00 0.01 0.00 40 1 0.07 -0.34 -0.06 -0.17 0.89 0.17 -0.00 0.01 0.00 41 1 -0.14 0.74 0.14 -0.06 0.32 0.06 -0.00 0.02 0.00 42 1 -0.01 -0.00 -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 -0.08 0.62 0.22 46 1 0.01 -0.00 0.00 0.00 0.00 0.00 0.02 -0.22 -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 -0.21 -0.08 61 62 63 A A A Frequencies -- 881.5338 885.0422 893.4252 Red. masses -- 2.2978 2.4961 1.4300 Frc consts -- 1.0521 1.1520 0.6725 IR Inten -- 38.2683 32.7408 19.9614 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.01 0.01 -0.08 -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 0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 0.02 6 7 -0.02 0.02 -0.04 0.01 0.01 0.06 -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 0.01 0.01 -0.00 -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 0.03 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.01 0.01 -0.01 0.00 -0.01 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 -0.03 0.01 -0.01 0.05 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 -0.05 -0.08 0.03 0.09 -0.04 -0.05 -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 0.01 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 -0.18 -0.02 0.05 0.17 0.07 -0.06 -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 0.08 0.04 0.00 0.11 0.02 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.02 26 6 0.03 -0.03 0.04 -0.02 -0.03 -0.05 0.00 0.00 0.00 27 6 -0.01 -0.07 -0.08 0.04 -0.10 0.03 -0.00 0.00 -0.00 28 6 0.06 -0.01 0.05 -0.06 -0.02 -0.05 0.00 0.00 0.00 29 6 0.01 -0.07 -0.10 0.02 -0.11 0.05 -0.00 0.00 -0.00 30 6 -0.02 0.05 0.03 0.01 0.07 0.01 -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 0.05 -0.02 0.00 -0.05 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 -0.01 0.01 -0.00 0.01 -0.02 0.00 -0.01 35 1 -0.01 -0.02 -0.03 0.01 0.01 0.02 -0.00 -0.00 -0.00 36 1 -0.02 0.05 0.06 0.02 -0.05 -0.06 -0.00 0.01 0.01 37 1 -0.02 -0.01 -0.01 0.02 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 -0.00 0.01 -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 -0.01 0.04 0.01 0.01 -0.04 -0.01 0.00 0.00 0.00 42 1 -0.02 -0.02 -0.01 0.02 0.03 0.02 0.52 0.62 0.53 43 1 -0.27 -0.14 0.12 0.31 -0.03 -0.17 -0.01 -0.00 0.00 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 0.10 0.09 45 1 -0.03 -0.01 0.05 0.01 0.16 0.01 -0.00 -0.00 0.00 46 1 -0.10 0.53 0.12 -0.02 0.46 0.20 -0.00 -0.00 -0.00 47 1 0.09 0.03 0.00 -0.13 0.17 0.06 0.00 -0.00 -0.00 48 1 -0.02 0.66 0.13 -0.15 0.56 0.27 0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 929.2856 931.5346 938.9906 Red. masses -- 1.4171 5.0708 2.3357 Frc consts -- 0.7210 2.5925 1.2133 IR Inten -- 6.1276 3.7183 11.1867 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 -0.02 -0.01 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 -0.02 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 0.02 -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 0.03 0.01 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 0.25 0.03 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 -0.01 28 6 -0.00 0.00 -0.00 0.10 -0.02 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 -0.10 -0.08 0.04 -0.09 -0.03 33 1 -0.01 0.00 -0.06 0.00 0.02 0.09 -0.07 0.01 -0.46 34 1 0.06 0.03 0.07 -0.09 -0.04 -0.11 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 -0.05 -0.01 0.05 0.11 0.05 -0.13 39 1 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.04 -0.02 0.06 40 1 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.07 0.02 0.02 41 1 0.01 0.01 0.00 -0.03 0.03 0.00 0.07 0.05 0.02 42 1 -0.08 -0.12 -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 0.05 0.02 0.00 44 1 0.53 0.61 0.52 0.10 0.10 0.08 -0.17 -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 -0.05 -0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.15 0.09 0.03 0.02 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 -- 982.8360 988.0605 995.3772 Red. masses -- 3.0060 2.5527 1.8949 Frc consts -- 1.7108 1.4683 1.1061 IR Inten -- 8.7316 16.3391 24.6465 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 0.01 2 9 0.00 0.00 0.01 0.00 -0.00 0.00 0.02 -0.00 0.04 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.02 4 8 0.02 0.01 -0.04 0.00 -0.01 0.01 0.01 0.01 -0.02 5 7 -0.04 0.03 0.05 -0.04 -0.03 0.05 0.01 0.02 -0.01 6 7 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.01 -0.00 0.01 7 7 -0.08 0.06 0.01 -0.09 0.07 0.02 0.03 -0.02 -0.01 8 7 0.18 -0.11 -0.06 0.16 -0.09 -0.07 -0.04 0.02 0.02 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 -0.05 0.09 -0.00 0.05 -0.08 0.01 11 6 -0.04 -0.05 -0.07 0.02 0.03 0.04 -0.03 -0.07 -0.04 12 6 -0.03 0.02 0.02 0.01 -0.04 0.03 -0.02 0.02 -0.01 13 6 0.02 0.03 0.01 -0.01 -0.00 -0.01 0.04 0.05 -0.01 14 6 -0.01 0.10 0.05 0.01 -0.06 -0.02 0.00 0.09 0.04 15 6 -0.04 0.02 -0.05 0.02 -0.01 0.03 -0.03 0.01 -0.04 16 6 0.00 -0.02 -0.01 -0.00 0.02 0.00 -0.02 0.01 -0.02 17 6 -0.02 0.07 0.01 0.02 -0.10 -0.02 0.01 -0.09 -0.03 18 6 0.03 0.01 0.00 -0.02 -0.00 -0.00 0.03 0.00 0.00 19 6 -0.02 0.01 0.01 0.01 -0.01 -0.03 -0.03 -0.01 -0.09 20 6 -0.00 -0.06 -0.03 -0.00 0.07 0.05 -0.02 0.03 0.10 21 6 -0.02 -0.07 0.10 0.00 -0.06 0.07 -0.01 0.01 -0.01 22 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.02 24 6 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.02 0.01 -0.01 25 6 -0.01 0.10 -0.10 -0.03 0.11 -0.11 0.01 -0.03 0.03 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 -0.02 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.02 -0.01 29 6 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.02 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 -0.05 -0.21 -0.16 0.03 0.12 0.09 -0.03 -0.25 -0.15 33 1 -0.06 0.10 0.01 0.02 -0.07 -0.04 -0.03 0.06 -0.01 34 1 0.02 0.10 0.08 0.07 -0.11 0.02 -0.02 0.08 0.01 35 1 0.03 -0.11 -0.02 -0.03 0.07 0.01 0.01 -0.12 -0.06 36 1 -0.02 -0.05 0.12 0.00 0.05 -0.05 -0.03 -0.00 0.16 37 1 -0.04 0.19 0.34 0.02 -0.12 -0.21 -0.06 0.13 0.27 38 1 -0.15 0.01 0.22 0.05 -0.02 -0.14 -0.10 0.00 0.10 39 1 0.10 -0.48 -0.08 -0.17 0.63 0.08 -0.30 0.56 -0.08 40 1 -0.03 -0.06 -0.02 -0.02 0.08 -0.03 -0.22 0.07 -0.24 41 1 -0.11 0.35 0.06 0.12 -0.42 -0.05 0.03 -0.34 0.05 42 1 -0.19 0.06 0.10 -0.20 0.08 0.07 0.06 -0.02 0.00 43 1 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.03 -0.01 0.02 44 1 -0.12 0.17 -0.03 -0.13 0.17 -0.04 0.03 -0.04 0.02 45 1 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.09 0.03 46 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 47 1 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.11 -0.04 48 1 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.03 0.01 70 71 72 A A A Frequencies -- 996.6627 1002.0684 1014.7693 Red. masses -- 1.3448 2.2133 1.3454 Frc consts -- 0.7870 1.3095 0.8163 IR Inten -- 0.5899 34.5617 0.3588 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 0.03 -0.00 0.06 -0.00 -0.00 -0.00 3 9 0.01 0.00 0.00 0.07 0.01 0.02 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.01 -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 0.01 -0.01 0.00 0.02 0.03 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.01 -0.01 0.02 0.07 0.02 0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.03 -0.03 0.01 -0.00 -0.00 -0.00 13 6 0.01 0.01 -0.00 0.05 0.01 -0.04 0.00 0.00 0.00 14 6 -0.00 0.01 0.00 -0.02 -0.06 -0.04 -0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.01 0.02 -0.01 0.03 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 -0.02 -0.01 -0.04 0.00 0.00 -0.00 17 6 -0.00 -0.01 -0.00 -0.03 0.06 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.00 -0.00 -0.01 -0.04 0.03 -0.16 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.01 -0.01 -0.07 0.17 -0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.03 0.00 0.00 0.00 24 6 0.00 -0.02 -0.01 -0.01 -0.00 0.01 -0.00 0.02 0.01 25 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 26 6 -0.02 0.11 0.03 0.00 -0.00 -0.00 -0.00 0.02 0.02 27 6 -0.00 0.02 0.01 0.00 -0.00 0.00 0.01 -0.12 -0.04 28 6 0.02 -0.11 -0.04 0.01 0.00 0.01 0.00 -0.02 -0.01 29 6 0.00 -0.02 -0.00 -0.00 0.01 -0.02 -0.01 0.10 0.04 30 6 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 31 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.00 -0.02 -0.01 -0.00 0.27 0.12 -0.00 0.00 0.00 33 1 -0.00 0.01 -0.00 -0.02 -0.02 -0.14 -0.00 -0.00 -0.00 34 1 -0.00 0.01 0.00 0.10 -0.02 0.06 0.00 -0.00 0.00 35 1 0.00 -0.01 -0.00 0.02 0.09 0.07 0.00 -0.00 -0.00 36 1 -0.00 -0.00 0.01 0.04 -0.06 -0.18 0.00 -0.00 -0.00 37 1 -0.00 0.02 0.03 0.08 -0.06 -0.15 0.00 0.00 0.00 38 1 -0.01 0.00 0.01 0.07 0.00 0.00 -0.00 -0.00 0.00 39 1 -0.03 0.05 -0.01 -0.17 -0.41 -0.32 0.00 0.00 0.00 40 1 -0.03 0.01 -0.03 -0.31 -0.02 -0.43 -0.00 -0.00 0.00 41 1 0.00 -0.03 0.01 -0.12 0.17 0.24 -0.00 -0.00 -0.00 42 1 0.01 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 43 1 0.00 -0.02 -0.01 0.03 0.01 -0.01 0.01 -0.01 -0.01 44 1 0.00 -0.00 0.00 -0.03 0.01 -0.00 -0.00 0.00 0.00 45 1 0.06 -0.60 -0.21 0.00 0.02 0.01 0.03 -0.12 -0.03 46 1 0.02 -0.13 -0.04 0.00 0.00 0.00 -0.08 0.70 0.19 47 1 -0.09 0.67 0.23 0.02 -0.02 0.00 -0.01 0.12 0.02 48 1 -0.02 0.12 0.04 0.00 0.00 -0.02 0.09 -0.60 -0.19 73 74 75 A A A Frequencies -- 1021.8396 1037.1333 1049.5119 Red. masses -- 2.4571 2.8890 2.3322 Frc consts -- 1.5116 1.8309 1.5135 IR Inten -- 31.3024 8.5767 67.4997 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 0.01 0.00 0.01 -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 -0.01 -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 -0.01 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 0.00 0.00 0.00 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 -0.00 -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 0.07 0.01 -0.03 -0.41 -0.05 33 1 -0.13 0.07 -0.34 -0.02 -0.00 -0.07 0.01 -0.12 -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 -0.00 -0.01 0.12 -0.42 -0.25 36 1 0.11 -0.30 -0.39 0.00 0.00 -0.02 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 0.23 0.05 -0.01 -0.00 -0.01 0.02 -0.08 -0.02 40 1 -0.05 0.00 0.12 -0.02 -0.00 0.01 -0.01 -0.01 -0.01 41 1 -0.01 -0.06 -0.13 -0.00 0.00 -0.02 -0.06 0.01 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 -0.05 -0.02 0.09 -0.11 -0.04 0.10 44 1 -0.06 0.01 0.04 -0.02 0.00 0.01 0.06 -0.01 -0.05 45 1 -0.01 0.01 -0.01 0.41 -0.02 0.20 -0.04 -0.01 -0.01 46 1 0.00 -0.01 0.02 0.07 0.09 -0.46 0.00 -0.01 0.00 47 1 0.02 -0.01 0.03 0.04 0.15 -0.40 -0.01 -0.00 0.01 48 1 -0.02 0.01 -0.03 0.37 0.03 0.23 -0.02 0.00 0.00 76 77 78 A A A Frequencies -- 1064.3825 1080.8615 1093.1151 Red. masses -- 3.6358 2.5916 2.3817 Frc consts -- 2.4269 1.7839 1.6767 IR Inten -- 36.8149 55.8533 66.1812 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 -0.01 0.12 0.09 11 6 0.04 0.04 -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 0.14 0.01 -0.00 0.08 -0.01 0.01 14 6 -0.04 -0.01 0.00 0.09 -0.03 0.03 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 0.03 -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 -0.03 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 -0.05 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 0.18 0.08 -0.18 0.02 -0.10 0.21 -0.24 0.08 33 1 -0.04 0.09 0.05 -0.09 0.03 -0.27 -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 0.01 -0.14 0.01 -0.01 0.02 36 1 0.05 -0.08 -0.17 -0.09 0.30 0.30 -0.00 0.00 0.04 37 1 0.09 0.05 0.01 -0.12 -0.20 -0.24 -0.01 0.03 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 0.03 -0.10 -0.25 -0.08 0.26 0.50 0.16 -0.53 44 1 0.37 -0.10 -0.24 0.10 -0.02 -0.08 0.02 -0.00 -0.02 45 1 0.08 0.01 0.03 -0.17 -0.02 -0.05 0.25 0.04 0.05 46 1 0.01 0.02 -0.06 -0.03 -0.04 0.13 0.01 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 -- 1125.3641 1137.6777 1145.6529 Red. masses -- 1.6998 1.6865 1.4386 Frc consts -- 1.2684 1.2861 1.1125 IR Inten -- 31.6164 21.4235 17.3897 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 0.02 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 -0.01 -0.00 -0.00 -0.00 6 7 0.05 0.01 -0.02 -0.05 -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 0.03 -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 0.06 -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 0.00 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 -0.06 -0.01 33 1 0.03 0.01 0.08 0.03 -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 0.11 0.17 0.30 0.06 0.10 0.17 36 1 -0.01 -0.01 0.05 0.07 -0.13 -0.22 0.04 -0.07 -0.13 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 0.12 0.01 -0.14 0.06 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 0.19 0.04 -0.01 0.07 0.02 -0.00 0.02 41 1 0.75 0.20 -0.20 0.29 0.08 -0.08 0.11 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 0.04 -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 0.08 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 -0.34 -0.17 0.42 47 1 0.00 -0.01 0.02 0.17 0.08 -0.19 -0.27 -0.12 0.27 48 1 0.06 0.01 -0.01 -0.30 -0.05 0.02 0.46 0.06 -0.01 82 83 84 A A A Frequencies -- 1152.9494 1177.0926 1187.4346 Red. masses -- 2.6538 1.7436 1.5914 Frc consts -- 2.0785 1.4234 1.3220 IR Inten -- 43.2564 74.3447 57.6002 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 -0.00 -0.01 0.02 5 7 -0.02 0.01 0.03 -0.01 0.01 0.01 -0.05 0.03 0.04 6 7 0.09 0.03 -0.06 0.01 0.00 -0.01 -0.02 -0.01 0.02 7 7 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 -0.04 8 7 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.05 0.03 0.03 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 -0.13 0.01 0.00 0.02 0.03 0.01 -0.04 11 6 -0.03 -0.13 -0.11 -0.00 -0.01 -0.02 0.02 0.00 0.05 12 6 -0.03 0.00 0.04 -0.00 -0.01 -0.00 0.01 -0.02 0.02 13 6 0.01 -0.01 -0.00 -0.02 -0.01 0.00 -0.06 -0.01 -0.01 14 6 -0.04 0.03 0.08 -0.00 -0.00 0.01 0.00 0.01 -0.03 15 6 0.10 0.02 0.17 0.01 0.00 0.01 -0.02 -0.00 -0.05 16 6 0.01 -0.00 0.02 -0.10 -0.00 -0.10 0.00 -0.00 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 0.01 -0.05 0.05 22 6 -0.03 -0.00 -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 0.00 -0.01 25 6 -0.01 0.02 -0.01 0.01 0.01 -0.02 0.04 0.05 -0.10 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 -0.11 -0.42 -0.06 0.02 -0.05 0.11 -0.00 0.13 33 1 -0.10 0.26 -0.03 -0.02 0.05 -0.02 -0.08 0.24 0.06 34 1 0.15 -0.21 0.00 0.03 -0.08 -0.02 0.17 -0.34 -0.06 35 1 0.00 0.15 0.18 -0.01 0.03 0.02 0.03 -0.09 -0.06 36 1 0.01 0.01 -0.03 0.00 0.02 0.00 0.00 -0.07 0.00 37 1 0.04 0.06 0.03 0.01 -0.01 -0.01 -0.01 0.04 0.07 38 1 0.10 -0.02 -0.14 -0.01 -0.00 -0.01 -0.06 -0.01 0.07 39 1 0.15 -0.00 0.14 0.17 0.02 0.14 -0.04 -0.00 -0.04 40 1 -0.15 -0.00 -0.15 0.67 0.02 0.58 -0.01 0.01 -0.04 41 1 -0.28 -0.07 0.08 -0.22 -0.06 0.06 0.14 0.03 -0.01 42 1 0.18 -0.13 -0.03 0.11 -0.09 0.01 0.53 -0.50 0.05 43 1 0.09 0.02 -0.11 0.01 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.04 0.03 0.01 0.05 -0.01 -0.04 0.24 -0.02 -0.22 45 1 0.07 0.00 0.01 0.01 0.00 0.00 -0.03 -0.00 -0.00 46 1 0.06 0.04 -0.12 0.00 0.00 -0.01 -0.02 -0.01 0.03 47 1 0.04 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 48 1 0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1190.0467 1204.0987 1222.5389 Red. masses -- 1.9354 1.1732 2.7998 Frc consts -- 1.6150 1.0022 2.4655 IR Inten -- 6.5943 6.2531 37.0935 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 -0.00 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 0.03 0.01 -0.05 5 7 -0.00 0.03 -0.07 -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 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 8 7 -0.05 -0.01 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 -0.05 -0.02 0.07 0.00 0.00 0.01 0.11 0.01 0.22 11 6 -0.03 0.02 -0.06 0.01 0.00 0.00 -0.05 0.03 -0.08 12 6 0.04 -0.02 -0.01 -0.00 -0.00 -0.00 -0.04 -0.04 -0.07 13 6 0.07 0.01 0.01 -0.01 -0.00 0.00 -0.15 -0.05 0.06 14 6 0.00 -0.02 0.04 -0.00 -0.00 -0.00 0.01 -0.04 0.05 15 6 0.03 -0.00 0.06 -0.01 -0.00 -0.00 0.01 0.01 0.04 16 6 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.03 -0.03 0.11 17 6 0.01 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 -0.02 0.00 -0.03 0.00 0.00 0.00 0.04 0.00 0.04 21 6 -0.08 -0.03 0.11 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 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 25 6 0.07 0.02 -0.10 -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 0.00 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 -0.13 0.01 -0.15 0.02 0.00 0.01 -0.26 -0.00 -0.28 33 1 0.17 -0.44 -0.06 -0.01 0.01 0.00 -0.10 0.13 -0.02 34 1 -0.14 0.29 0.08 0.01 -0.02 -0.01 0.09 -0.11 -0.06 35 1 -0.05 0.11 0.06 0.00 0.00 0.00 -0.09 0.18 0.09 36 1 -0.00 0.09 0.00 0.00 -0.00 -0.00 -0.01 0.17 0.02 37 1 0.01 -0.06 -0.11 0.00 0.00 0.00 0.02 -0.10 -0.15 38 1 0.06 0.01 -0.08 -0.00 0.00 0.00 -0.01 0.01 0.05 39 1 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.36 -0.03 -0.43 40 1 -0.13 -0.01 -0.08 0.01 0.00 0.00 0.24 0.02 0.11 41 1 -0.10 -0.02 -0.00 0.02 0.00 -0.00 0.36 0.09 -0.05 42 1 0.07 -0.18 0.12 0.01 -0.00 -0.00 -0.03 0.04 -0.02 43 1 0.01 0.00 -0.01 -0.06 -0.02 0.06 0.07 0.02 -0.07 44 1 0.50 -0.15 -0.35 -0.01 0.00 0.01 0.01 -0.01 0.00 45 1 0.04 0.00 0.00 0.43 0.04 0.04 -0.01 0.00 -0.01 46 1 0.02 0.01 -0.04 0.17 0.12 -0.31 0.02 0.01 -0.03 47 1 -0.01 -0.01 0.02 -0.32 -0.21 0.50 0.02 0.01 -0.03 48 1 -0.01 0.00 -0.01 -0.50 -0.05 -0.06 0.03 0.00 0.00 88 89 90 A A A Frequencies -- 1240.5447 1244.4615 1250.9740 Red. masses -- 3.7516 1.8505 1.7418 Frc consts -- 3.4017 1.6885 1.6060 IR Inten -- 34.3115 22.8346 49.4048 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 -0.02 -0.00 0.02 -0.03 -0.01 0.04 5 7 -0.00 0.00 0.01 0.02 -0.01 -0.01 0.05 -0.03 -0.01 6 7 0.04 0.00 0.02 -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 0.05 -0.02 8 7 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.02 -0.05 0.08 9 7 -0.12 -0.03 0.05 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 -0.00 -0.01 0.02 0.03 0.02 -0.04 0.09 0.04 -0.08 11 6 -0.03 0.01 -0.01 0.04 -0.03 0.01 0.01 -0.06 0.04 12 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.04 -0.01 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 0.01 0.04 -0.03 15 6 0.02 0.00 -0.00 -0.02 0.00 0.01 -0.01 0.01 -0.04 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 -0.04 -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 0.03 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 0.06 0.02 -0.04 -0.10 -0.03 0.07 0.04 0.01 -0.03 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 24 6 -0.10 -0.02 0.02 0.15 0.04 -0.06 -0.06 -0.01 0.02 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 0.01 0.00 -0.00 0.00 27 6 -0.13 -0.02 -0.01 0.01 0.01 -0.03 -0.01 -0.01 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 -0.02 0.04 0.01 0.01 -0.02 30 6 0.32 0.10 -0.16 0.08 0.02 -0.02 -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 -0.04 0.07 -0.00 -0.06 0.16 0.10 33 1 -0.01 0.02 0.01 -0.00 -0.02 -0.03 -0.06 0.08 -0.04 34 1 0.01 -0.04 -0.02 0.00 0.09 0.06 0.05 0.14 0.11 35 1 -0.03 0.02 -0.01 0.04 -0.03 0.01 0.05 -0.12 -0.07 36 1 -0.00 0.04 0.02 0.00 -0.05 -0.02 -0.01 -0.07 0.06 37 1 -0.02 -0.03 -0.03 0.02 0.05 0.06 -0.03 0.06 0.11 38 1 -0.03 0.00 0.04 0.07 0.00 -0.08 0.11 0.00 -0.14 39 1 -0.02 -0.00 -0.02 -0.01 0.00 -0.01 -0.05 -0.00 -0.06 40 1 -0.00 -0.00 -0.00 0.04 0.00 0.02 0.11 0.01 0.07 41 1 0.00 0.00 -0.00 0.02 0.00 0.01 0.03 0.00 0.02 42 1 0.03 -0.03 -0.00 -0.14 0.12 0.01 -0.42 0.37 -0.00 43 1 -0.25 -0.09 0.21 0.53 0.16 -0.45 -0.19 -0.06 0.15 44 1 -0.04 0.02 0.02 0.15 -0.06 -0.09 0.48 -0.20 -0.28 45 1 -0.49 -0.09 0.11 -0.37 -0.03 -0.01 0.09 0.00 0.01 46 1 -0.41 -0.17 0.38 -0.13 -0.07 0.18 0.03 0.02 -0.05 47 1 0.07 -0.01 0.05 -0.10 -0.04 0.07 0.04 0.01 -0.02 48 1 -0.10 0.01 -0.08 -0.30 -0.05 0.02 0.09 0.02 -0.01 91 92 93 A A A Frequencies -- 1272.5476 1285.4087 1322.5935 Red. masses -- 1.7081 1.7514 2.3825 Frc consts -- 1.6297 1.7050 2.4554 IR Inten -- 33.8363 16.8181 7.4794 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 0.02 -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 0.06 0.09 0.03 0.06 -0.01 -0.00 -0.00 11 6 -0.01 0.06 -0.02 0.01 -0.05 -0.00 0.02 0.01 0.01 12 6 -0.02 0.05 -0.01 -0.00 -0.05 -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 -0.04 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 -0.09 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 0.09 -0.22 -0.09 -0.15 0.25 0.03 0.04 -0.02 0.00 33 1 -0.11 0.32 0.08 0.03 -0.13 -0.06 0.01 -0.01 -0.01 34 1 0.08 -0.33 -0.15 -0.01 0.17 0.08 -0.01 -0.01 -0.01 35 1 -0.04 0.09 0.05 0.02 -0.03 -0.02 0.02 0.00 0.02 36 1 0.01 0.06 -0.06 -0.01 -0.01 0.06 -0.00 -0.01 -0.01 37 1 0.03 -0.06 -0.10 -0.02 0.03 0.06 0.02 0.01 0.00 38 1 -0.15 -0.01 0.17 0.06 -0.00 -0.15 -0.01 -0.00 0.01 39 1 0.31 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 0.35 0.08 -0.07 -0.01 -0.00 0.00 42 1 -0.22 0.24 -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 0.32 -0.12 -0.18 -0.13 0.04 0.08 -0.00 0.00 -0.00 45 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.50 -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 -0.17 -0.11 0.25 48 1 -0.02 -0.00 0.00 0.02 0.00 -0.00 0.48 0.07 -0.01 94 95 96 A A A Frequencies -- 1334.3004 1336.3627 1342.9020 Red. masses -- 2.4388 3.0765 4.0380 Frc consts -- 2.5582 3.2371 4.2905 IR Inten -- 6.5674 39.0206 49.4646 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 0.02 -0.01 0.08 3 9 0.00 0.00 0.00 0.03 0.00 0.01 -0.13 -0.02 -0.02 4 8 0.00 0.00 -0.00 0.01 0.02 -0.00 0.02 0.01 -0.03 5 7 -0.00 -0.00 0.01 -0.00 -0.04 0.06 0.00 -0.04 0.04 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 0.00 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 0.01 -0.02 -0.02 0.12 11 6 0.00 -0.01 -0.00 0.01 -0.10 -0.04 0.01 -0.08 -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 -0.04 0.23 -0.06 0.01 -0.11 14 6 0.00 0.01 -0.00 0.03 0.04 -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 -0.04 -0.06 0.02 -0.19 17 6 -0.00 0.00 -0.01 -0.03 0.01 -0.11 -0.12 -0.04 0.12 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 0.01 -0.00 0.02 20 6 0.01 0.00 -0.01 0.08 0.03 -0.08 0.13 0.02 0.04 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 -0.09 -0.04 0.14 0.30 0.06 -0.02 24 6 0.02 -0.02 0.08 0.00 0.00 -0.01 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 0.02 0.00 0.00 0.00 0.00 0.00 27 6 0.06 0.05 -0.12 -0.01 -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 0.01 -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 0.67 0.26 -0.13 0.54 0.18 33 1 -0.01 0.02 0.01 -0.06 0.19 0.14 0.01 -0.01 -0.01 34 1 -0.00 -0.00 -0.01 -0.04 0.00 -0.04 -0.04 -0.11 -0.11 35 1 0.01 -0.01 -0.01 0.04 -0.06 -0.07 0.01 -0.00 -0.03 36 1 -0.01 -0.00 0.02 -0.04 -0.04 0.16 -0.03 0.01 0.13 37 1 -0.01 0.01 0.02 -0.09 0.06 0.15 -0.07 0.03 0.11 38 1 0.02 0.00 -0.02 0.17 0.03 -0.23 0.01 0.01 -0.01 39 1 -0.00 0.00 -0.01 -0.03 0.02 -0.11 -0.29 -0.07 -0.02 40 1 0.00 0.00 0.00 0.02 0.00 0.02 0.06 0.00 0.05 41 1 -0.01 -0.00 -0.00 -0.09 -0.01 -0.04 -0.41 -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 -0.04 0.04 -0.00 -0.06 0.04 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 -0.12 0.31 0.03 0.02 -0.04 0.01 0.00 -0.01 47 1 0.22 0.15 -0.38 -0.04 -0.02 0.06 -0.01 -0.01 0.02 48 1 -0.46 -0.04 -0.07 0.06 0.01 0.01 0.01 0.00 0.00 97 98 99 A A A Frequencies -- 1347.1674 1356.4583 1366.7941 Red. masses -- 3.6765 2.8249 1.4816 Frc consts -- 3.9312 3.0624 1.6307 IR Inten -- 54.7875 53.8283 16.4061 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 0.03 0.06 -0.04 6 7 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.01 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 0.01 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 -0.01 -0.01 -0.08 -0.02 0.09 -0.04 -0.02 0.02 11 6 -0.00 0.01 0.00 -0.02 -0.10 -0.08 -0.03 0.03 -0.01 12 6 0.04 -0.06 0.06 0.01 0.02 -0.02 0.03 -0.14 -0.06 13 6 -0.01 -0.01 0.04 0.08 0.03 -0.10 0.02 0.00 -0.03 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 0.03 0.01 -0.05 -0.07 -0.03 0.10 -0.00 0.00 -0.02 17 6 -0.04 -0.01 -0.01 0.12 0.01 0.05 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 -0.03 0.09 -0.00 0.09 -0.00 -0.00 0.02 20 6 0.06 0.01 -0.01 -0.16 -0.04 0.02 -0.01 -0.00 0.00 21 6 -0.03 -0.01 0.04 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 -0.06 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 0.01 0.00 -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 0.01 0.00 -0.01 0.01 0.00 -0.01 28 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 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 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.03 0.00 0.03 -0.04 0.67 0.35 0.15 -0.10 0.08 33 1 0.01 0.05 -0.06 -0.00 0.02 0.08 -0.25 0.69 0.37 34 1 0.14 -0.40 -0.06 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 -0.02 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 0.02 0.00 0.01 0.01 0.17 0.02 -0.25 39 1 -0.05 -0.01 -0.02 0.04 0.01 -0.04 -0.03 -0.01 -0.00 40 1 0.03 0.00 0.02 -0.13 -0.01 -0.11 -0.03 -0.00 -0.01 41 1 -0.11 -0.03 0.04 0.24 0.07 -0.10 -0.04 -0.01 0.01 42 1 0.08 -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 -0.03 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 -0.04 -0.02 0.05 -0.05 -0.03 0.06 48 1 0.01 0.00 0.00 0.03 0.00 0.01 0.03 0.00 0.01 100 101 102 A A A Frequencies -- 1377.7680 1389.5452 1405.4980 Red. masses -- 3.7710 3.0230 1.7883 Frc consts -- 4.2176 3.4390 2.0814 IR Inten -- 26.8181 8.9110 41.1231 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 0.01 -0.03 -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 -0.01 0.10 -0.10 0.02 -0.00 -0.02 8 7 0.00 0.02 -0.03 -0.01 0.13 -0.14 -0.01 0.04 -0.04 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.06 -0.04 0.03 0.03 -0.02 0.00 0.05 0.08 -0.02 11 6 0.07 0.01 0.03 0.03 0.03 0.05 -0.11 -0.03 -0.10 12 6 0.02 -0.03 -0.04 -0.02 0.03 -0.08 -0.02 -0.02 -0.02 13 6 0.02 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.00 14 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.04 0.03 0.03 15 6 -0.02 -0.00 -0.00 -0.02 0.01 -0.04 0.04 -0.01 0.08 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 0.05 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 0.01 0.03 0.01 0.00 21 6 0.01 -0.02 0.01 0.05 -0.10 0.07 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 -0.04 0.02 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 0.02 0.01 -0.02 -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 -0.23 0.07 -0.19 -0.17 -0.16 -0.24 0.61 -0.05 0.50 33 1 -0.09 0.25 0.20 0.02 -0.15 0.20 -0.00 -0.05 -0.02 34 1 -0.01 0.16 0.04 -0.15 0.63 0.15 -0.05 0.24 0.09 35 1 0.06 0.02 0.07 0.01 -0.01 0.03 -0.11 -0.05 -0.14 36 1 -0.02 -0.02 -0.00 0.02 -0.01 -0.07 0.06 -0.01 -0.02 37 1 0.05 0.03 0.02 0.05 -0.00 -0.05 -0.12 -0.06 -0.06 38 1 0.16 0.02 -0.22 0.17 0.02 -0.23 -0.22 -0.03 0.30 39 1 -0.03 -0.00 -0.02 0.01 0.00 0.02 0.02 -0.01 0.03 40 1 -0.04 -0.00 -0.03 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 0.16 -0.20 0.08 -0.04 -0.00 0.05 43 1 0.09 0.05 -0.22 -0.03 -0.01 0.06 0.04 0.01 -0.06 44 1 0.04 -0.03 0.00 0.14 -0.10 -0.02 0.06 -0.02 -0.04 45 1 0.21 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 0.29 0.17 -0.39 -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 -- 1406.5477 1422.1133 1435.5325 Red. masses -- 1.2597 2.0763 2.0994 Frc consts -- 1.4683 2.4741 2.5490 IR Inten -- 2.9966 132.1362 55.6960 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 0.00 0.01 0.04 -0.04 -0.03 0.03 -0.04 -0.02 5 7 0.00 -0.00 0.00 0.03 0.03 -0.06 -0.05 -0.01 0.05 6 7 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 7 7 0.00 -0.00 -0.00 0.08 -0.07 0.01 -0.07 0.08 -0.01 8 7 -0.00 0.01 -0.00 -0.03 0.06 -0.04 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 -0.01 -0.02 -0.07 0.10 0.01 -0.03 0.12 -0.02 11 6 -0.03 0.02 0.00 0.08 -0.04 0.03 0.04 -0.03 0.01 12 6 -0.00 0.00 0.00 0.00 -0.05 -0.00 0.01 -0.06 -0.05 13 6 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -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 -0.01 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.01 16 6 0.01 0.00 0.00 0.01 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 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 20 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 21 6 0.00 -0.01 0.01 0.03 -0.10 0.09 -0.03 0.11 -0.09 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 -0.10 0.07 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 0.01 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 0.15 -0.12 0.07 -0.35 0.18 -0.22 -0.11 0.06 -0.07 33 1 0.01 -0.02 -0.02 -0.07 0.21 0.00 -0.01 -0.06 0.30 34 1 -0.01 0.01 0.01 -0.02 0.05 0.03 0.13 0.40 0.21 35 1 0.08 0.50 0.29 0.13 0.03 0.12 0.09 0.02 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 0.09 0.06 0.06 0.07 0.04 0.04 38 1 0.04 0.01 -0.06 -0.40 -0.05 0.56 -0.38 -0.05 0.53 39 1 0.01 0.00 0.02 -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 -0.01 0.00 0.01 -0.25 0.13 0.10 0.24 -0.12 -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 0.12 -0.01 -0.12 -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 -0.01 -0.01 -0.01 0.02 -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 -- 1462.6689 1485.4566 1496.0525 Red. masses -- 3.3560 1.6401 2.1071 Frc consts -- 4.2303 2.1322 2.7787 IR Inten -- 21.9789 45.3311 15.8393 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 -0.03 0.02 -0.00 0.04 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 -0.01 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 0.01 -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 0.08 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -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 0.09 0.00 0.09 -0.12 0.00 -0.13 17 6 -0.00 -0.00 -0.00 -0.06 -0.01 0.00 0.08 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 0.09 0.02 -0.02 20 6 0.00 0.00 0.00 0.07 0.01 0.03 -0.10 -0.01 -0.04 21 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 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 0.13 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 -0.03 0.04 -0.01 0.04 -0.06 -0.01 33 1 -0.00 0.01 -0.01 0.02 -0.32 0.54 0.02 -0.29 0.47 34 1 -0.02 0.00 -0.00 0.66 -0.15 0.12 0.57 -0.02 0.16 35 1 -0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.04 0.16 0.03 36 1 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.03 -0.19 0.02 37 1 -0.01 -0.01 -0.00 -0.03 -0.01 -0.00 -0.23 -0.09 0.02 38 1 -0.00 -0.00 0.00 0.05 0.00 -0.08 -0.03 -0.01 0.03 39 1 0.00 -0.00 0.00 0.03 -0.01 0.10 -0.05 0.01 -0.14 40 1 0.00 -0.00 0.00 0.03 -0.02 0.13 -0.03 0.03 -0.17 41 1 -0.00 -0.00 0.00 -0.15 -0.05 0.10 0.21 0.07 -0.14 42 1 0.00 -0.00 -0.00 -0.05 0.03 0.02 -0.03 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 -- 1496.6575 1501.7162 1531.7803 Red. masses -- 1.0702 1.0728 4.9620 Frc consts -- 1.4124 1.4254 6.8597 IR Inten -- 12.4902 7.8929 28.2419 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 0.00 -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 -0.00 -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 -0.01 0.01 -0.01 0.00 -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 -0.01 0.01 -0.01 -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 -0.00 -0.01 0.02 0.00 -0.00 -0.00 16 6 -0.02 0.00 -0.02 -0.01 -0.00 -0.01 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 -0.01 -0.01 -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 0.01 -0.00 0.02 0.00 -0.00 0.01 -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 -0.01 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 -0.01 -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 0.10 -0.04 0.06 -0.03 0.04 -0.00 33 1 0.00 -0.05 0.09 -0.00 -0.02 0.03 -0.18 0.39 -0.10 34 1 0.11 -0.01 0.03 0.05 -0.03 0.00 0.15 -0.37 -0.06 35 1 -0.08 -0.30 -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 0.01 0.02 -0.04 37 1 0.57 0.26 0.12 0.27 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 -0.02 0.16 39 1 -0.01 0.00 -0.02 -0.00 0.00 -0.01 -0.02 -0.00 -0.02 40 1 -0.01 0.00 -0.03 0.00 0.00 -0.01 -0.02 -0.00 -0.01 41 1 0.03 0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.00 -0.00 42 1 -0.01 0.01 0.00 -0.00 -0.00 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 -0.33 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 -0.01 0.01 47 1 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 48 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 112 113 114 A A A Frequencies -- 1536.6979 1563.2031 1593.0812 Red. masses -- 3.3422 3.8415 5.1739 Frc consts -- 4.6500 5.5308 7.7365 IR Inten -- 4.2553 175.1785 70.1615 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 -0.01 -0.01 0.00 -0.00 6 7 -0.05 -0.01 0.01 0.00 0.00 -0.00 -0.14 -0.04 0.07 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 0.27 0.06 -0.07 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 -0.20 -0.07 0.21 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 0.01 0.01 -0.01 0.00 22 6 0.06 0.04 -0.18 0.00 0.00 -0.00 0.06 0.03 -0.16 23 6 -0.00 -0.00 -0.00 0.24 0.04 0.06 0.00 0.00 0.00 24 6 -0.07 -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 0.12 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 -0.02 -0.01 0.03 -0.00 -0.13 -0.00 -0.07 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 0.01 -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 0.06 0.06 37 1 0.05 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 0.01 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.44 0.09 -0.02 0.00 0.00 -0.00 42 1 -0.00 0.01 -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 -0.28 -0.06 0.08 44 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 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 0.01 0.21 0.09 -0.19 47 1 -0.26 -0.14 0.32 -0.00 -0.00 0.01 0.21 0.12 -0.27 48 1 -0.40 -0.07 0.06 -0.01 -0.00 0.00 0.38 0.05 0.01 115 116 117 A A A Frequencies -- 1598.3126 1607.6199 1649.4433 Red. masses -- 4.5848 8.5758 7.7699 Frc consts -- 6.9007 13.0585 12.4549 IR Inten -- 114.8649 25.5711 0.5323 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 -0.32 -0.09 0.18 -0.09 -0.03 0.07 7 7 -0.12 0.07 0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 -0.14 0.14 -0.01 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 -0.08 -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 0.46 0.11 -0.16 0.13 0.03 -0.06 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -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 0.14 0.07 -0.27 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 -0.24 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 0.22 -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 -0.15 -0.01 -0.03 0.16 -0.09 0.36 25 6 0.26 -0.15 -0.10 -0.01 0.01 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 0.06 -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 -0.02 0.02 -0.06 0.19 -0.02 0.14 30 6 -0.01 -0.00 0.01 0.03 -0.05 0.17 -0.16 0.08 -0.31 31 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 0.00 -0.00 0.00 -0.26 0.00 -0.15 -0.08 -0.00 -0.05 33 1 0.04 -0.13 0.06 0.00 -0.01 -0.01 0.00 -0.00 -0.00 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 0.05 -0.02 0.02 0.01 -0.00 0.01 36 1 0.00 -0.00 0.00 -0.05 0.08 0.08 -0.01 0.02 0.02 37 1 -0.00 -0.00 -0.01 0.06 0.01 -0.01 0.01 0.00 -0.00 38 1 -0.01 -0.01 0.02 -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 0.06 0.02 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.02 0.00 -0.00 0.23 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 -0.32 -0.04 0.04 0.23 0.08 -0.15 46 1 -0.01 -0.00 0.01 0.02 0.00 0.00 -0.27 -0.07 0.10 47 1 -0.01 -0.01 0.01 -0.18 -0.06 0.12 0.28 0.09 -0.15 48 1 -0.02 -0.00 -0.00 -0.03 0.02 -0.07 -0.26 -0.08 0.13 118 119 120 A A A Frequencies -- 1683.7625 1695.3127 1709.8009 Red. masses -- 8.7885 6.3145 7.9360 Frc consts -- 14.6800 10.6927 13.6691 IR Inten -- 85.1755 128.0342 167.0725 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 0.01 -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 -0.00 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 0.09 -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 0.01 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 0.04 -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 0.03 -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 -0.30 40 1 0.31 0.06 0.00 0.00 0.00 -0.00 0.17 -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 -0.02 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 -0.08 -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 0.35 0.01 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2413.9099 3092.6106 3110.5282 Red. masses -- 12.6886 1.0354 1.0849 Frc consts -- 43.5619 5.8345 6.1848 IR Inten -- 187.5657 25.0541 6.0264 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 -0.01 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 0.01 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 0.24 0.03 0.00 0.01 37 1 0.00 -0.00 0.00 -0.23 0.54 -0.19 -0.02 0.04 -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 -- 3122.7235 3172.2694 3194.0804 Red. masses -- 1.0633 1.1037 1.1030 Frc consts -- 6.1091 6.5437 6.6303 IR Inten -- 24.3696 29.1541 11.3239 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 0.02 0.01 0.00 34 1 -0.15 -0.19 0.40 0.00 0.00 -0.00 0.01 0.01 -0.03 35 1 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.53 -0.33 0.61 36 1 -0.00 -0.00 -0.00 -0.63 -0.11 -0.27 -0.32 -0.04 -0.15 37 1 -0.00 0.00 -0.00 -0.25 0.63 -0.21 0.13 -0.28 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 -- 3200.4525 3236.2470 3241.8769 Red. masses -- 1.1043 1.0890 1.0905 Frc consts -- 6.6642 6.7197 6.7523 IR Inten -- 0.3677 6.2418 1.9247 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 -0.01 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 0.77 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 37 1 0.00 -0.01 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 0.00 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 -0.26 0.76 0.00 0.03 -0.08 46 1 -0.00 -0.00 0.00 -0.05 0.00 -0.03 -0.37 0.03 -0.24 47 1 0.00 -0.00 0.00 -0.48 0.04 -0.31 0.07 -0.01 0.04 48 1 0.00 -0.00 -0.00 -0.00 -0.03 0.10 -0.03 -0.28 0.84 130 131 132 A A A Frequencies -- 3249.7365 3250.2244 3256.3019 Red. masses -- 1.0966 1.0888 1.0956 Frc consts -- 6.8236 6.7767 6.8448 IR Inten -- 4.4741 0.0218 0.6862 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 0.01 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 -0.22 0.59 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.03 -0.01 0.04 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.16 0.06 -0.50 -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 -0.03 -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 -0.19 0.54 0.00 0.00 -0.00 0.00 0.02 -0.06 46 1 0.09 -0.01 0.06 0.00 -0.00 0.00 0.75 -0.06 0.47 47 1 0.68 -0.05 0.43 -0.00 0.00 -0.00 -0.08 0.01 -0.05 48 1 -0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.02 -0.14 0.42 133 134 135 A A A Frequencies -- 3261.7289 3268.0191 3296.2067 Red. masses -- 1.0961 1.0947 1.0972 Frc consts -- 6.8708 6.8882 7.0239 IR Inten -- 2.6454 3.3696 0.9079 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 0.02 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 -0.04 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 -0.00 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 0.37 0.03 0.01 -0.03 0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.65 -0.26 0.71 0.00 -0.00 -0.00 41 1 0.26 -0.10 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 -0.25 -0.31 0.62 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 0.08 -0.47 0.47 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 -- 3299.9323 3304.0582 3720.9113 Red. masses -- 1.1024 1.0960 1.0666 Frc consts -- 7.0728 7.0494 8.7006 IR Inten -- 4.4871 10.7380 330.7621 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 0.03 -0.05 -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 -0.23 0.96 -0.15 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 -0.23 -0.28 0.56 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 -0.09 0.52 -0.52 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 -- 6235.97218******************** X 0.99930 0.03733 0.00279 Y -0.03431 0.88324 0.46767 Z 0.01499 -0.46744 0.88390 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 0.00296 0.00287 Rotational constants (GHZ): 0.28941 0.06174 0.05982 Zero-point vibrational energy 952230.9 (Joules/Mol) 227.58865 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.41 32.10 32.59 48.29 53.81 (Kelvin) 72.39 78.91 96.42 103.65 133.73 171.01 197.13 208.72 232.78 273.60 294.27 305.13 326.38 347.68 350.11 403.53 413.82 422.89 445.21 461.65 492.86 531.79 568.54 586.73 589.82 621.27 638.68 682.81 696.04 749.49 766.99 777.43 793.68 824.30 828.48 847.43 886.37 892.47 914.22 927.74 947.89 981.35 1001.50 1014.21 1041.66 1052.57 1075.59 1094.22 1123.10 1131.00 1134.35 1149.42 1223.29 1235.90 1243.24 1268.33 1273.38 1285.44 1337.03 1340.27 1351.00 1414.08 1421.60 1432.13 1433.98 1441.75 1460.03 1470.20 1492.20 1510.01 1531.41 1555.12 1572.75 1619.15 1636.86 1648.34 1658.84 1693.57 1708.45 1712.21 1732.43 1758.96 1784.87 1790.50 1799.87 1830.91 1849.42 1902.92 1919.76 1922.73 1932.14 1938.27 1951.64 1966.51 1982.30 1999.25 2022.20 2023.71 2046.10 2065.41 2104.45 2137.24 2152.49 2153.36 2160.63 2203.89 2210.97 2249.10 2292.09 2299.62 2313.01 2373.18 2422.56 2439.18 2460.02 3473.08 4449.58 4475.36 4492.90 4564.19 4595.57 4604.74 4656.24 4664.34 4675.65 4676.35 4685.09 4692.90 4701.95 4742.51 4747.87 4753.80 5353.56 Zero-point correction= 0.362686 (Hartree/Particle) Thermal correction to Energy= 0.388933 Thermal correction to Enthalpy= 0.389877 Thermal correction to Gibbs Free Energy= 0.302322 Sum of electronic and zero-point Energies= -1794.519741 Sum of electronic and thermal Energies= -1794.493494 Sum of electronic and thermal Enthalpies= -1794.492549 Sum of electronic and thermal Free Energies= -1794.580104 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.059 100.503 184.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.951 Vibrational 242.282 94.542 103.209 Vibration 1 0.593 1.987 7.750 Vibration 2 0.593 1.985 6.417 Vibration 3 0.593 1.985 6.387 Vibration 4 0.594 1.983 5.607 Vibration 5 0.594 1.982 5.392 Vibration 6 0.595 1.977 4.805 Vibration 7 0.596 1.976 4.635 Vibration 8 0.598 1.970 4.239 Vibration 9 0.598 1.967 4.097 Vibration 10 0.602 1.954 3.597 Vibration 11 0.609 1.934 3.119 Vibration 12 0.614 1.916 2.845 Vibration 13 0.616 1.908 2.736 Vibration 14 0.622 1.889 2.529 Vibration 15 0.633 1.853 2.226 Vibration 16 0.640 1.833 2.092 Vibration 17 0.643 1.822 2.026 Vibration 18 0.651 1.800 1.904 Vibration 19 0.658 1.777 1.791 Vibration 20 0.659 1.774 1.778 Vibration 21 0.680 1.710 1.531 Vibration 22 0.685 1.697 1.488 Vibration 23 0.689 1.685 1.451 Vibration 24 0.699 1.656 1.365 Vibration 25 0.706 1.634 1.306 Vibration 26 0.722 1.590 1.200 Vibration 27 0.742 1.535 1.081 Vibration 28 0.762 1.481 0.981 Vibration 29 0.772 1.453 0.934 Vibration 30 0.774 1.449 0.927 Vibration 31 0.793 1.401 0.853 Vibration 32 0.803 1.374 0.814 Vibration 33 0.831 1.306 0.725 Vibration 34 0.840 1.286 0.700 Vibration 35 0.876 1.204 0.608 Vibration 36 0.888 1.177 0.580 Vibration 37 0.895 1.161 0.565 Vibration 38 0.907 1.136 0.541 Vibration 39 0.929 1.090 0.499 Vibration 40 0.932 1.084 0.493 Vibration 41 0.946 1.055 0.469 Vibration 42 0.976 0.998 0.423 Vibration 43 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.874035-139 -139.058471 -320.193963 Total V=0 0.582343D+28 27.765179 63.931688 Vib (Bot) 0.916588-155 -155.037826 -356.987786 Vib (Bot) 1 0.181672D+02 1.259288 2.899618 Vib (Bot) 2 0.928303D+01 0.967690 2.228188 Vib (Bot) 3 0.914401D+01 0.961137 2.213099 Vib (Bot) 4 0.616721D+01 0.790089 1.819247 Vib (Bot) 5 0.553341D+01 0.742993 1.710804 Vib (Bot) 6 0.410860D+01 0.613694 1.413082 Vib (Bot) 7 0.376744D+01 0.576046 1.326396 Vib (Bot) 8 0.307861D+01 0.488355 1.124479 Vib (Bot) 9 0.286200D+01 0.456669 1.051520 Vib (Bot) 10 0.221090D+01 0.344569 0.793399 Vib (Bot) 11 0.171976D+01 0.235467 0.542182 Vib (Bot) 12 0.148525D+01 0.171799 0.395582 Vib (Bot) 13 0.139971D+01 0.146037 0.336263 Vib (Bot) 14 0.124886D+01 0.096515 0.222235 Vib (Bot) 15 0.105241D+01 0.022184 0.051082 Vib (Bot) 16 0.973217D+00 -0.011791 -0.027149 Vib (Bot) 17 0.935741D+00 -0.028845 -0.066417 Vib (Bot) 18 0.869429D+00 -0.060766 -0.139918 Vib (Bot) 19 0.810815D+00 -0.091078 -0.209715 Vib (Bot) 20 0.804558D+00 -0.094443 -0.217463 Vib (Bot) 21 0.685327D+00 -0.164102 -0.377859 Vib (Bot) 22 0.665751D+00 -0.176688 -0.406839 Vib (Bot) 23 0.649225D+00 -0.187605 -0.431976 Vib (Bot) 24 0.611284D+00 -0.213757 -0.492193 Vib (Bot) 25 0.585557D+00 -0.232431 -0.535191 Vib (Bot) 26 0.541179D+00 -0.266659 -0.614005 Vib (Bot) 27 0.492701D+00 -0.307417 -0.707853 Vib (Bot) 28 0.452651D+00 -0.344237 -0.792634 Vib (Bot) 29 0.434558D+00 -0.361953 -0.833427 Vib (Bot) 30 0.431593D+00 -0.364925 -0.840271 Vib (Bot) 31 0.402944D+00 -0.394755 -0.908958 Vib (Bot) 32 0.388217D+00 -0.410925 -0.946190 Vib (Bot) 33 0.354047D+00 -0.450939 -1.038325 Vib (Bot) 34 0.344594D+00 -0.462693 -1.065389 Vib (Bot) 35 0.309598D+00 -0.509202 -1.172482 Vib (Bot) 36 0.299144D+00 -0.524120 -1.206831 Vib (Bot) 37 0.293121D+00 -0.532953 -1.227171 Vib (Bot) 38 0.284041D+00 -0.546619 -1.258636 Vib (Bot) 39 0.267858D+00 -0.572096 -1.317299 Vib (Bot) 40 0.265741D+00 -0.575541 -1.325231 Vib (Bot) 41 0.256381D+00 -0.591114 -1.361091 Vib (Bot) 42 0.238366D+00 -0.622756 -1.433948 Vib (Bot) 43 0.235685D+00 -0.627668 -1.445259 Vib (V=0) 0.610695D+12 11.785825 27.137864 Vib (V=0) 1 0.186741D+02 1.271239 2.927137 Vib (V=0) 2 0.979649D+01 0.991070 2.282024 Vib (V=0) 3 0.965767D+01 0.984872 2.267753 Vib (V=0) 4 0.668745D+01 0.825261 1.900233 Vib (V=0) 5 0.605595D+01 0.782182 1.801041 Vib (V=0) 6 0.463891D+01 0.666416 1.534480 Vib (V=0) 7 0.430047D+01 0.633516 1.458725 Vib (V=0) 8 0.361895D+01 0.558583 1.286184 Vib (V=0) 9 0.340535D+01 0.532161 1.225346 Vib (V=0) 10 0.276673D+01 0.441967 1.017666 Vib (V=0) 11 0.229097D+01 0.360019 0.828973 Vib (V=0) 12 0.206715D+01 0.315372 0.726171 Vib (V=0) 13 0.198633D+01 0.298052 0.686289 Vib (V=0) 14 0.184524D+01 0.266052 0.612608 Vib (V=0) 15 0.166515D+01 0.221452 0.509913 Vib (V=0) 16 0.159414D+01 0.202527 0.466337 Vib (V=0) 17 0.156095D+01 0.193388 0.445293 Vib (V=0) 18 0.150295D+01 0.176944 0.407429 Vib (V=0) 19 0.145259D+01 0.162142 0.373346 Vib (V=0) 20 0.144727D+01 0.160548 0.369676 Vib (V=0) 21 0.134834D+01 0.129798 0.298871 Vib (V=0) 22 0.133260D+01 0.124700 0.287133 Vib (V=0) 23 0.131945D+01 0.120392 0.277212 Vib (V=0) 24 0.128973D+01 0.110498 0.254430 Vib (V=0) 25 0.126999D+01 0.103799 0.239005 Vib (V=0) 26 0.123680D+01 0.092300 0.212528 Vib (V=0) 27 0.120196D+01 0.079892 0.183957 Vib (V=0) 28 0.117446D+01 0.069837 0.160806 Vib (V=0) 29 0.116245D+01 0.065374 0.150530 Vib (V=0) 30 0.116051D+01 0.064649 0.148859 Vib (V=0) 31 0.114216D+01 0.057725 0.132917 Vib (V=0) 32 0.113302D+01 0.054237 0.124885 Vib (V=0) 33 0.111266D+01 0.046362 0.106751 Vib (V=0) 34 0.110724D+01 0.044243 0.101874 Vib (V=0) 35 0.108809D+01 0.036665 0.084425 Vib (V=0) 36 0.108266D+01 0.034490 0.079416 Vib (V=0) 37 0.107959D+01 0.033257 0.076577 Vib (V=0) 38 0.107505D+01 0.031428 0.072365 Vib (V=0) 39 0.106723D+01 0.028257 0.065065 Vib (V=0) 40 0.106623D+01 0.027852 0.064131 Vib (V=0) 41 0.106190D+01 0.026083 0.060059 Vib (V=0) 42 0.105391D+01 0.022804 0.052509 Vib (V=0) 43 0.105276D+01 0.022331 0.051419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.265467D+08 7.424011 17.094418 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000791 -0.000003196 -0.000001981 2 9 0.000000490 -0.000002412 -0.000000142 3 9 -0.000000306 0.000001278 0.000000632 4 8 -0.000000361 0.000001445 0.000000709 5 7 -0.000000019 -0.000001100 0.000003048 6 7 0.000000118 -0.000000229 -0.000001579 7 7 -0.000000228 0.000000198 0.000003981 8 7 -0.000000113 -0.000001221 0.000005371 9 7 -0.000000487 0.000002753 -0.000001119 10 6 -0.000000040 0.000000007 0.000000276 11 6 0.000000162 -0.000000427 -0.000001556 12 6 0.000000184 -0.000001395 0.000001446 13 6 -0.000000134 0.000000369 0.000000361 14 6 -0.000000037 0.000001023 -0.000002773 15 6 0.000000323 -0.000001073 -0.000001654 16 6 0.000000214 -0.000000866 0.000000128 17 6 -0.000000415 0.000001935 0.000000722 18 6 0.000000326 -0.000001155 -0.000001718 19 6 0.000000128 -0.000000612 0.000000268 20 6 -0.000000497 0.000002266 0.000000758 21 6 0.000000212 -0.000002059 0.000003927 22 6 0.000000682 -0.000002731 -0.000001881 23 6 -0.000000257 0.000000977 0.000000529 24 6 0.000000190 -0.000000303 -0.000001581 25 6 -0.000000330 0.000000060 0.000005236 26 6 0.000000355 -0.000001143 -0.000001978 27 6 -0.000000233 0.000001322 -0.000001068 28 6 0.000000179 -0.000000362 -0.000001842 29 6 -0.000000367 0.000002118 -0.000000941 30 6 -0.000000169 0.000001287 -0.000001365 31 6 -0.000000339 0.000002092 -0.000001223 32 1 0.000000433 -0.000001437 -0.000001945 33 1 0.000000176 -0.000001422 0.000001593 34 1 0.000000472 -0.000002593 0.000001022 35 1 -0.000000268 0.000001999 -0.000002385 36 1 -0.000000121 0.000001478 -0.000002680 37 1 0.000000118 0.000000663 -0.000004021 38 1 -0.000000404 0.000001535 0.000001878 39 1 -0.000000647 0.000002897 0.000000828 40 1 0.000000318 -0.000001600 0.000000073 41 1 -0.000000781 0.000003480 0.000000996 42 1 0.000000424 -0.000003124 0.000003433 43 1 0.000000890 -0.000003724 -0.000002073 44 1 -0.000000593 0.000001041 0.000006214 45 1 0.000000634 -0.000002370 -0.000002448 46 1 -0.000000359 0.000001947 -0.000000750 47 1 0.000000344 -0.000000985 -0.000002197 48 1 -0.000000657 0.000003370 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001710 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000060 RMS 0.000000015 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 --- 0.00154 0.00179 0.00289 0.00330 0.00464 Eigenvalues --- 0.00615 0.00873 0.01070 0.01358 0.01498 Eigenvalues --- 0.01539 0.01616 0.01708 0.01791 0.01810 Eigenvalues --- 0.01895 0.01935 0.02245 0.02262 0.02307 Eigenvalues --- 0.02403 0.02414 0.02490 0.02507 0.02522 Eigenvalues --- 0.02678 0.02806 0.02886 0.02892 0.03480 Eigenvalues --- 0.03771 0.03878 0.03887 0.04281 0.04392 Eigenvalues --- 0.04545 0.04601 0.04776 0.04895 0.05265 Eigenvalues --- 0.05518 0.05921 0.06317 0.06676 0.07495 Eigenvalues --- 0.07868 0.07979 0.08146 0.08356 0.09588 Eigenvalues --- 0.09806 0.10617 0.11159 0.11191 0.11544 Eigenvalues --- 0.11844 0.11940 0.12016 0.12324 0.12494 Eigenvalues --- 0.12656 0.14020 0.14799 0.15290 0.15567 Eigenvalues --- 0.16658 0.17514 0.17568 0.17680 0.18301 Eigenvalues --- 0.18433 0.18755 0.18897 0.19233 0.19380 Eigenvalues --- 0.19714 0.19916 0.20704 0.21607 0.21865 Eigenvalues --- 0.22636 0.23611 0.23694 0.24022 0.25802 Eigenvalues --- 0.25906 0.27483 0.27875 0.28725 0.30130 Eigenvalues --- 0.30361 0.30729 0.30838 0.31850 0.33447 Eigenvalues --- 0.34377 0.34987 0.34997 0.35204 0.35361 Eigenvalues --- 0.35425 0.35856 0.36620 0.36852 0.36999 Eigenvalues --- 0.37254 0.37405 0.37478 0.37578 0.37875 Eigenvalues --- 0.37973 0.38179 0.38447 0.38638 0.38965 Eigenvalues --- 0.41396 0.41793 0.43141 0.43359 0.43755 Eigenvalues --- 0.44442 0.44949 0.45968 0.46373 0.48208 Eigenvalues --- 0.48793 0.48834 0.49701 0.50121 0.50439 Eigenvalues --- 0.50740 0.52556 0.53390 0.55001 0.55131 Eigenvalues --- 0.59809 0.63367 1.31923 Angle between quadratic step and forces= 76.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29672 0.00000 0.00000 0.00000 0.00000 3.29672 R2 3.24140 0.00000 0.00000 0.00000 0.00000 3.24140 R3 2.55381 -0.00000 0.00000 -0.00000 -0.00000 2.55381 R4 2.53299 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65967 -0.00000 0.00000 -0.00000 -0.00000 2.65967 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53493 -0.00000 0.00000 -0.00000 -0.00000 2.53493 R10 2.44974 -0.00000 0.00000 -0.00000 -0.00000 2.44974 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49984 -0.00000 0.00000 0.00000 0.00000 2.49984 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 0.00000 0.00000 0.00000 0.00000 2.61519 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58586 0.00000 0.00000 0.00000 0.00000 2.58586 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 0.00000 0.00000 0.00000 0.00000 2.64821 R41 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04759 0.00000 0.00000 -0.00000 -0.00000 2.04759 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71731 0.00000 0.00000 0.00000 0.00000 2.71731 A1 1.56115 0.00000 0.00000 0.00000 0.00000 1.56115 A2 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A3 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26352 -0.00000 0.00000 -0.00000 -0.00000 2.26352 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92930 0.00000 0.00000 0.00000 0.00000 1.92930 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94882 0.00000 0.00000 -0.00000 -0.00000 1.94882 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A19 1.91102 0.00000 0.00000 -0.00000 -0.00000 1.91102 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A22 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87772 0.00000 0.00000 0.00000 0.00000 1.87772 A24 1.89414 0.00000 0.00000 0.00000 0.00000 1.89414 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91134 -0.00000 0.00000 0.00000 0.00000 1.91134 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11552 0.00000 0.00000 0.00000 0.00000 2.11552 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91790 -0.00000 0.00000 0.00000 0.00000 1.91790 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91862 -0.00000 0.00000 -0.00000 -0.00000 1.91862 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11381 0.00000 0.00000 0.00000 0.00000 2.11381 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 A44 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A47 2.20330 0.00000 0.00000 0.00000 0.00000 2.20330 A48 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12640 -0.00000 0.00000 -0.00000 -0.00000 2.12640 A51 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 A52 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A53 2.09168 -0.00000 0.00000 -0.00000 -0.00000 2.09168 A54 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21849 -0.00000 0.00000 -0.00000 -0.00000 2.21849 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25227 0.00000 0.00000 0.00000 0.00000 2.25227 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13464 -0.00000 0.00000 -0.00000 -0.00000 2.13464 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08540 -0.00000 0.00000 -0.00000 -0.00000 2.08540 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A74 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10249 0.00000 0.00000 0.00000 0.00000 2.10249 A77 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A78 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09286 -0.00000 0.00000 -0.00000 -0.00000 2.09286 A81 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 A85 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D3 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00612 D4 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D5 -2.90023 0.00000 0.00000 0.00000 0.00000 -2.90023 D6 -0.82137 0.00000 0.00000 0.00000 0.00000 -0.82137 D7 1.30070 -0.00000 0.00000 0.00000 0.00000 1.30070 D8 3.02896 -0.00000 0.00000 0.00000 0.00000 3.02896 D9 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D10 -1.01987 -0.00000 0.00000 -0.00000 -0.00000 -1.01987 D11 1.05749 -0.00000 0.00000 -0.00000 -0.00000 1.05749 D12 3.12683 -0.00000 0.00000 -0.00000 -0.00000 3.12683 D13 1.96649 -0.00000 0.00000 -0.00000 -0.00000 1.96649 D14 -2.23933 0.00000 0.00000 -0.00000 -0.00000 -2.23933 D15 -0.16999 0.00000 0.00000 -0.00000 -0.00000 -0.16999 D16 -0.01983 -0.00000 0.00000 0.00000 0.00000 -0.01983 D17 3.12896 0.00000 0.00000 0.00000 0.00000 3.12896 D18 -3.01907 -0.00000 0.00000 -0.00000 -0.00000 -3.01907 D19 0.12972 -0.00000 0.00000 -0.00000 -0.00000 0.12972 D20 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D22 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D23 -3.13489 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13231 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D26 0.01600 0.00000 0.00000 0.00000 0.00000 0.01600 D27 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92894 -0.00000 0.00000 -0.00000 -0.00000 -0.92894 D31 1.22442 -0.00000 0.00000 -0.00000 -0.00000 1.22442 D32 -3.00926 -0.00000 0.00000 -0.00000 -0.00000 -3.00926 D33 -2.99503 0.00000 0.00000 -0.00000 -0.00000 -2.99503 D34 -0.84166 -0.00000 0.00000 -0.00000 -0.00000 -0.84167 D35 1.20784 -0.00000 0.00000 -0.00000 -0.00000 1.20784 D36 1.16500 0.00000 0.00000 -0.00000 -0.00000 1.16500 D37 -2.96482 -0.00000 0.00000 -0.00000 -0.00000 -2.96483 D38 -0.91532 0.00000 0.00000 -0.00000 -0.00000 -0.91532 D39 1.29052 -0.00000 0.00000 -0.00000 -0.00000 1.29052 D40 -0.78990 0.00000 0.00000 -0.00000 -0.00000 -0.78990 D41 -2.90118 -0.00000 0.00000 -0.00000 -0.00000 -2.90119 D42 -2.94491 -0.00000 0.00000 -0.00000 -0.00000 -2.94491 D43 1.25785 0.00000 0.00000 -0.00000 -0.00000 1.25785 D44 -0.85343 -0.00000 0.00000 -0.00000 -0.00000 -0.85343 D45 -0.83211 0.00000 0.00000 -0.00000 -0.00000 -0.83211 D46 -2.91253 0.00000 0.00000 -0.00000 -0.00000 -2.91253 D47 1.25937 0.00000 0.00000 -0.00000 -0.00000 1.25937 D48 -3.04270 0.00000 0.00000 -0.00000 -0.00000 -3.04270 D49 0.10012 0.00000 0.00000 -0.00000 -0.00000 0.10012 D50 1.18216 0.00000 0.00000 -0.00000 -0.00000 1.18216 D51 -1.95821 0.00000 0.00000 -0.00000 -0.00000 -1.95821 D52 -0.93666 -0.00000 0.00000 -0.00000 -0.00000 -0.93666 D53 2.20616 -0.00000 0.00000 -0.00000 -0.00000 2.20616 D54 1.10608 0.00000 0.00000 -0.00000 -0.00000 1.10608 D55 -0.99507 0.00000 0.00000 -0.00000 -0.00000 -0.99507 D56 -3.08738 0.00000 0.00000 -0.00000 -0.00000 -3.08738 D57 -1.06308 -0.00000 0.00000 -0.00000 -0.00000 -1.06308 D58 3.11896 -0.00000 0.00000 -0.00000 -0.00000 3.11896 D59 1.02665 -0.00000 0.00000 -0.00000 -0.00000 1.02665 D60 -3.12890 0.00000 0.00000 -0.00000 -0.00000 -3.12890 D61 1.05314 0.00000 0.00000 -0.00000 -0.00000 1.05313 D62 -1.03917 0.00000 0.00000 -0.00000 -0.00000 -1.03917 D63 1.86192 -0.00000 0.00000 -0.00001 -0.00001 1.86191 D64 -1.28303 -0.00000 0.00000 -0.00001 -0.00001 -1.28304 D65 -2.25661 -0.00000 0.00000 -0.00001 -0.00001 -2.25662 D66 0.88163 -0.00000 0.00000 -0.00001 -0.00001 0.88162 D67 -0.17297 -0.00000 0.00000 -0.00001 -0.00001 -0.17298 D68 2.96526 -0.00000 0.00000 -0.00001 -0.00001 2.96526 D69 0.00760 0.00000 0.00000 0.00000 0.00000 0.00760 D70 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D71 -3.13517 0.00000 0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00767 0.00000 0.00000 0.00000 0.00000 0.00767 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13595 -0.00000 0.00000 -0.00000 -0.00000 3.13595 D78 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D86 -3.12665 0.00000 0.00000 0.00000 0.00000 -3.12665 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95716 -0.00000 0.00000 -0.00000 -0.00000 -2.95716 D90 0.18450 -0.00000 0.00000 -0.00000 -0.00000 0.18450 D91 0.19258 0.00000 0.00000 -0.00000 -0.00000 0.19258 D92 -2.94895 -0.00000 0.00000 -0.00000 -0.00000 -2.94895 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02107 -0.00000 0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 -0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00352 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00105 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13411 0.00000 0.00000 0.00000 0.00000 3.13411 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.102506D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7446 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7153 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3514 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3404 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4074 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4509 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3414 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2963 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3807 -DE/DX = 0.0 ! ! R12 R(7,25) 1.322 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3229 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3555 -DE/DX = 0.0 ! ! R15 R(9,31) 1.158 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5556 -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) 1.5308 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5075 -DE/DX = 0.0 ! ! R21 R(11,32) 1.095 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0927 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3936 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3955 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0923 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3839 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3921 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0836 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3684 -DE/DX = 0.0 ! ! R33 R(18,24) 1.475 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3867 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0827 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3854 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0832 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4014 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4009 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0805 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0845 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0835 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4002 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3992 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4379 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4472 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4745 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1955 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.6269 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.6904 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.734 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7457 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6783 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2427 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9412 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.541 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0751 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4948 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4885 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2136 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6591 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.442 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0673 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4932 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.8267 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4349 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8156 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5857 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5265 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9195 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5119 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.167 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.2103 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6227 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8873 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5304 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.929 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0359 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8139 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6069 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9486 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1125 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.9386 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8632 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3819 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.753 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.89 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2276 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8805 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7892 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9695 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2398 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0058 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1605 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8336 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4226 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7332 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8443 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.2961 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5925 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.1099 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0793 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8728 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0456 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4096 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2847 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3057 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.3472 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4847 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1681 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6419 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7395 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6179 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6798 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3156 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0006 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.649 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0016 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3492 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.5664 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4638 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9688 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.5857 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5021 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9121 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.3496 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8053 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.8449 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.008 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0015 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3562 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.8163 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3509 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1418 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -166.1711 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -47.0609 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 74.5247 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5464 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8029 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.4343 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.5897 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.1544 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.6716 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.3043 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7397 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1361 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.276 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9798 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.4323 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2518 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.9283 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0305 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6158 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2326 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4683 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9169 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5185 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4194 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8861 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.2246 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.1539 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.418 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6024 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.2239 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.2042 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7494 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.8721 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.444 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.9414 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.2582 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.2257 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.7309 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.0695 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.898 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6762 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8757 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.1568 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.334 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.7364 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.7325 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.1971 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.6666 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.4038 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.3738 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -57.0132 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.8938 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.9099 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.7031 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.8225 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2728 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3402 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5403 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.6796 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.5128 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.2945 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5131 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.911 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.8967 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4354 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9334 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6319 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1339 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9359 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4393 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0025 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4941 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6769 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.2301 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.172 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.735 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0801 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.89 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5686 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4015 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2957 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1436 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8458 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.4065 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.4331 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.5709 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.0338 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.9623 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9682 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0806 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1254 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8258 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9111 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0397 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1182 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.931 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.5353 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2071 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4608 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7968 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6332 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2018 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.363 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.802 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2536 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8784 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0137 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6111 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0604 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8412 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8932 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0085 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0556 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8762 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5711 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2496 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1517 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9723 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9461 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1255 -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 0.307395D+01 0.781321D+01 0.260621D+02 x -0.188833D+01 -0.479966D+01 -0.160099D+02 y -0.123793D+01 -0.314651D+01 -0.104956D+02 z 0.208588D+01 0.530179D+01 0.176849D+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 0.356639D+03 0.528484D+02 0.588018D+02 aniso 0.258964D+03 0.383745D+02 0.426974D+02 xx 0.479357D+03 0.710334D+02 0.790353D+02 yx 0.332281D+02 0.492389D+01 0.547857D+01 yy 0.221498D+03 0.328225D+02 0.365200D+02 zx -0.350014D+02 -0.518668D+01 -0.577096D+01 zy -0.573262D+02 -0.849487D+01 -0.945182D+01 zz 0.369061D+03 0.546892D+02 0.608500D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.57556351 -0.86943112 3.65085814 9 -2.93066319 0.73628065 7.06275462 9 -11.62094520 -0.88710003 6.89337096 8 -2.65140693 -0.18743997 -0.89070335 7 -2.87614595 4.63319783 2.03904303 7 2.86459961 -2.02551436 -0.72660169 7 -4.06355943 4.99022794 -0.18846028 7 -5.68807059 7.56611913 2.78893195 7 10.51307515 -2.40804489 -12.90967744 6 -2.29251405 0.02461129 1.73609472 6 -0.50466844 -2.16203344 2.55060568 6 -1.04995893 2.60734396 2.31909245 6 -4.81777603 -0.22239919 3.12945769 6 -1.50294311 -4.72211897 1.64661382 6 2.15084466 -1.75787713 1.60151957 6 -5.02491058 0.13555392 5.73038153 6 -7.03726719 -0.82488532 1.83905406 6 5.40796097 -1.52374830 -1.02114260 6 -7.27289806 -0.06955193 7.05087112 6 -9.34583197 -1.05850714 3.07866868 6 -3.88310397 6.15925019 3.79491613 6 6.64052939 -0.85795441 1.15236742 6 -9.41474222 -0.67371895 5.66732271 6 6.53785190 -1.72214049 -3.56157531 6 -5.72990092 6.77058959 0.35437224 6 9.16153445 -1.64335108 -3.91241768 6 4.96172135 -1.99490302 -5.67091701 6 10.19433546 -1.81393556 -6.31281132 6 5.97450503 -2.17118963 -8.08151130 6 8.59696023 -2.07768307 -8.40575484 6 9.65846759 -2.26063465 -10.90045312 1 -0.44934801 -2.13373535 4.61892199 1 0.49205339 2.91084974 0.97964564 1 -0.31730472 2.69145056 4.24210306 1 -1.54013354 -4.77236989 -0.41316148 1 -3.41125844 -5.04881893 2.36262253 1 -0.27624424 -6.23556146 2.32720025 1 -3.40719329 1.38490332 -1.47360686 1 -6.92972733 -1.12935112 -0.18310653 1 -7.34426927 0.23325882 9.07304895 1 -11.06517925 -1.52962604 2.07272260 1 -3.23967407 6.18087775 5.73397939 1 8.60111258 -0.35690885 1.41650623 1 -7.00279555 7.51679037 -1.05705265 1 10.41594603 -1.47017208 -2.30103603 1 2.93413847 -2.06137260 -5.39318611 1 12.22514753 -1.75599479 -6.57626584 1 4.75021633 -2.37733868 -9.71135535 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.307395D+01 0.781321D+01 0.260621D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.307395D+01 0.781321D+01 0.260621D+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 0.356639D+03 0.528484D+02 0.588018D+02 aniso 0.258964D+03 0.383745D+02 0.426974D+02 xx 0.401587D+03 0.595090D+02 0.662127D+02 yx -0.513168D+01 -0.760437D+00 -0.846100D+00 yy 0.204626D+03 0.303224D+02 0.337383D+02 zx -0.539338D+02 -0.799216D+01 -0.889248D+01 zy 0.335181D+02 0.496687D+01 0.552639D+01 zz 0.463703D+03 0.687137D+02 0.764543D+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,0.7579536138,-1.550510 5897,2.6130729046\F,-3.555530668,-0.9245895885,1.7403363215\F,-6.93870 6735,-0.9867866201,-1.4914274465\O,-0.7834724626,0.3069959988,-1.22168 45177\N,-2.2040122719,2.0046707714,0.7845975484\N,1.5692601468,-1.0368 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